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Basic information of molecules

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Keyword Explanation
Mol IDMolecular ID in this database. A click on this ID will lead to the summary page of this molecule.
PubChem IDThe PubChem CID of this molecule. A click on this ID will lead to the PubChem page of this molecule.
PhrNamePhreeqc element style name of the molecule in our Calculated Constants database. The user has to use this name while inputting Element/Species in the Speciation module.
CASThe CAS number of this molecule. (A proprietary registry number assigned by the Chemical Abstracts Service (CAS) division of the American Chemical Society (ACS).)
InChIKeyThe InChI Key of this molecule. (A hashed version of the full International Chemical Identifier (InChI).)
SMILESThe canonical SMILE structure of this molecule.

Basic Information

MolID PubChemID Name PhrName Formula Mol Weight (g/mol) Charge CAS InChIKey SMILES IUPAC Name
1 222 Ammonia Amine_oooogf H3N 17.031 0 7664-41-7 QGZKDVFQNNGYKY-UHFFFAOYSA-N N azane
2 712 Formaldehyde CH2O 30.026 0 50-00-0 WSFSSNUMVMOOMR-UHFFFAOYSA-N C=O formaldehyde
3 784 Hydrogen peroxide H2O2 34.014 0 7722-84-1 MHAJPDPJQMAIIY-UHFFFAOYSA-N OO hydrogen peroxide
4 402 Hydrogen sulfide H2S 34.081 0 7783-06-4 RWSOTUBLDIXVET-UHFFFAOYSA-N S sulfane
5 177 Acetaldehyde C2H4O 44.053 0 75-07-0 IKHGUXGNUITLKF-UHFFFAOYSA-N CC=O acetaldehyde
6 674 Dimethylamine Amine_oooogh C2H7N 45.085 0 124-40-3 ROSDSFDQCJNGOL-UHFFFAOYSA-N CNC N-methylmethanamine
7 6341 Ethylamine Amine_oooogi C2H7N 45.085 0 75-04-7 QUSNBJAOOMFDIB-UHFFFAOYSA-N CCN ethanamine
8 10422 Azetidine; Trimethyleneimine; Azacyclobutane C3H7N 57.096 0 503-29-7 HONIICLYMWZJFZ-UHFFFAOYSA-N C1CNC1 azetidine
9 178 Acetamide; Acetic acid amide C2H5NO 59.068 0 60-35-5 DLFVBJFMPXGRIB-UHFFFAOYSA-N CC(=O)N acetamide
10 7852 Propylamine Amine_oooohb C3H9N 59.112 0 107-10-8 WGYKZJWCGVVSQN-UHFFFAOYSA-N CCCN propan-1-amine
11 1176 Urea; Carbamide CH4N2O 60.056 0 57-13-6 XSQUKJJJFZCRTK-UHFFFAOYSA-N C(=O)(N)N urea
12 3301 1,2-Ethanediamine; Ethylenediamine Amine_oooohd C2H8N2 60.1 0 107-15-3 PIICEJLVQHRZGT-UHFFFAOYSA-N C(CN)N ethane-1,2-diamine
13 174 1,2-Ethanediol C2H6O2 62.068 0 107-21-1 LYCAIKOWRPUZTN-UHFFFAOYSA-N C(CO)O ethane-1,2-diol
14 8027 Pyrrole C4H5N 67.091 0 109-97-7 KAESVJOAVNADME-UHFFFAOYSA-N C1=CNC=C1 1H-pyrrole
15 31268 Pyrrolidine; Azacyclopentane Amine_oooohf C4H9N 71.123 0 123-75-1 RWRDLPDLKQPQOW-UHFFFAOYSA-N C1CCNC1 pyrrolidine
16 8021 Diethylamine Amine_oooohi C4H11N 73.139 0 109-89-7 HPNMFZURTQLUMO-UHFFFAOYSA-N CCNCC N-ethylethanamine
17 6587 Nitroethane C2H5NO2 75.067 0 79-24-3 MCSAJNNLRCFZED-UHFFFAOYSA-N CC[N+](=O)[O-] 1-nitroethane
18 8018 2-Methoxyethylamine C3H9NO 75.111 0 109-85-3 ASUDFOJKTJLAIK-UHFFFAOYSA-N COCCN 2-methoxyethanamine
19 1390 1-Methylimidazole C4H6N2 82.106 0 616-47-7 MCTWTZJPVLRJOU-UHFFFAOYSA-N CN1C=CN=C1 1-methylimidazole
20 8082 Piperidine; Azacyclohexane Amine_ooooic C5H11N 85.15 0 110-89-4 NQRYJNQNLNOLGT-UHFFFAOYSA-N C1CCNCC1 piperidine
21 4837 Piperazine; 1,4-Diazacyclohexane C4H10N2 86.138 0 110-85-0 GLUUGHFHXGJENI-UHFFFAOYSA-N C1CNCCN1 piperazine
22 8083 Morpholine C4H9NO 87.122 0 110-91-8 YNAVUWVOSKDBBP-UHFFFAOYSA-N C1COCCN1 morpholine
23 753 Glycerol C3H8O3 92.094 0 56-81-5 PEDCQBHIVMGVHV-UHFFFAOYSA-N C(C(CO)O)O propane-1,2,3-triol
24 6115 Aniline C6H7N 93.129 0 62-53-3 PAYRUJLWNCNPSJ-UHFFFAOYSA-N C1=CC=C(C=C1)N aniline
25 7970 3-Methylpyridine; 3-Picoline C6H7N 93.129 0 108-99-6 ITQTTZVARXURQS-UHFFFAOYSA-N CC1=CN=CC=C1 3-methylpyridine
26 7975 2-Methylpyridine; 2-Picoline C6H7N 93.129 0 109-06-8 BSKHPKMHTQYZBB-UHFFFAOYSA-N CC1=CC=CC=N1 2-methylpyridine
27 7965 Cyclohexylamine Amine_oooaob C6H13N 99.177 0 108-91-8 PAFZNILMFXTMIY-UHFFFAOYSA-N C1CCC(CC1)N cyclohexanamine
28 12291 1-Methylpiperidine C6H13N 99.177 0 626-67-5 PAMIQIKDUOTOBW-UHFFFAOYSA-N CN1CCCCC1 1-methylpiperidine
29 6409 2,2,2-Trifluoroethanol C2H3F3O 100.04 0 75-89-8 RHQDFWAXVIIEBN-UHFFFAOYSA-N C(C(F)(F)F)O 2,2,2-trifluoroethanol
30 7912 Diisopropylamine Amine_oooaod C6H15N 101.193 0 108-18-9 UAOMVDZJSHZZME-UHFFFAOYSA-N CC(C)NC(C)C N-propan-2-ylpropan-2-amine
31 8102 Hexylamine Amine_oooaoe C6H15N 101.193 0 111-26-2 BMVXCPBXGZKUPN-UHFFFAOYSA-N CCCCCCN hexan-1-amine
32 8471 Triethylamine Amine_oooaoc C6H15N 101.193 0 121-44-8 ZMANZCXQSJIPKH-UHFFFAOYSA-N CCN(CC)CC N,N-diethylethanamine
33 10430 3-Methylbutanoic acid; Isovaleric acid C5H10O2 102.133 0 503-74-2 GWYFCOCPABKNJV-UHFFFAOYSA-N CC(C)CC(=O)O 3-methylbutanoic acid
34 240 Benzaldehyde C7H6O 106.124 0 100-52-7 HUMNYLRZRPPJDN-UHFFFAOYSA-N C1=CC=C(C=C1)C=O benzaldehyde
35 13389 4-Pyridinecarboxaldehyde C6H5NO 107.112 0 872-85-5 BGUWFUQJCDRPTL-UHFFFAOYSA-N C1=CN=CC=C1C=O pyridine-4-carbaldehyde
36 7523 2-Ethylpyridine C7H9N 107.156 0 100-71-0 NRGGMCIBEHEAIL-UHFFFAOYSA-N CCC1=CC=CC=N1 2-ethylpyridine
37 7934 3-Methylaniline; m-Toluidine C7H9N 107.156 0 108-44-1 JJYPMNFTHPTTDI-UHFFFAOYSA-N CC1=CC(=CC=C1)N 3-methylaniline
38 7936 2,4-Dimethylpyridine; 2,4-Lutidine C7H9N 107.156 0 108-47-4 JYYNAJVZFGKDEQ-UHFFFAOYSA-N CC1=CC(=NC=C1)C 2,4-dimethylpyridine
39 11417 3,4-Dimethylpyridine; 3,4-Lutidine C7H9N 107.156 0 583-58-4 NURQLCJSMXZBPC-UHFFFAOYSA-N CC1=C(C=NC=C1)C 3,4-dimethylpyridine
40 11420 2,3-Dimethylpyridine; 2,3-Lutidine C7H9N 107.156 0 583-61-9 HPYNZHMRTTWQTB-UHFFFAOYSA-N CC1=C(N=CC=C1)C 2,3-dimethylpyridine
41 11526 2,5-Dimethylpyridine; 2,5-Lutidine C7H9N 107.156 0 589-93-5 XWKFPIODWVPXLX-UHFFFAOYSA-N CC1=CN=C(C=C1)C 2,5-dimethylpyridine
42 11565 3,5-Dimethylpyridine; 3,5-Lutidine C7H9N 107.156 0 591-22-0 HWWYDZCSSYKIAD-UHFFFAOYSA-N CC1=CC(=CN=C1)C 3,5-dimethylpyridine
43 342 m-Cresol C7H8O 108.14 0 108-39-4 RLSSMJSEOOYNOY-UHFFFAOYSA-N CC1=CC(=CC=C1)O 3-methylphenol
44 7935 1,3-Benzenediamine C6H8N2 108.144 0 108-45-2 WZCQRUWWHSTZEM-UHFFFAOYSA-N C1=CC(=CC(=C1)N)N benzene-1,3-diamine
45 7969 Benzenethiol; Thiophenol Thiol_oooobc C6H6S 110.174 0 108-98-5 RMVRSNDYEFQCLF-UHFFFAOYSA-N C1=CC=C(C=C1)S benzenethiol
46 1174 Uracil C4H4N2O2 112.088 0 66-22-8 ISAKRJDGNUQOIC-UHFFFAOYSA-N C1=CNC(=O)NC1=O 1H-pyrimidine-2,4-dione
47 9707 2-Fluorophenol C6H5FO 112.103 0 367-12-4 HFHFGHLXUCOHLN-UHFFFAOYSA-N C1=CC=C(C(=C1)O)F 2-fluorophenol
48 9732 4-Fluorophenol C6H5FO 112.103 0 371-41-5 RHMPLDJJXGPMEX-UHFFFAOYSA-N C1=CC(=CC=C1O)F 4-fluorophenol
49 7977 2-Chloropyridine C5H4ClN 113.544 0 109-09-1 OKDGRDCXVWSXDC-UHFFFAOYSA-N C1=CC=NC(=C1)Cl 2-chloropyridine
50 12287 3-Chloropyridine C5H4ClN 113.544 0 626-60-8 PWRBCZZQRRPXAB-UHFFFAOYSA-N C1=CC(=CN=C1)Cl 3-chloropyridine
51 8127 Heptylamine Amine_oooaoi C7H17N 115.22 0 111-68-2 WJYIASZWHGOTOU-UHFFFAOYSA-N CCCCCCCN heptan-1-amine
52 8892 Hexanoic acid C6H12O2 116.16 0 142-62-1 FUZZWVXGSFPDMH-UHFFFAOYSA-N CCCCCC(=O)O hexanoic acid
53 13019 4-Hydroxybenzonitrile; 4-Cyanophenol C7H5NO 119.123 0 767-00-0 CVNOWLNNPYYEOH-UHFFFAOYSA-N C1=CC(=CC=C1C#N)O 4-hydroxybenzonitrile
54 13394 3-Hydroxybenzonitrile; 3-Cyanophenol C7H5NO 119.123 0 873-62-1 SGHBRHKBCLLVCI-UHFFFAOYSA-N C1=CC(=CC(=C1)O)C#N 3-hydroxybenzonitrile
55 6896 2,6-Dimethylaniline; 2,6-Xylidine C8H11N 121.183 0 87-62-7 UFFBMTHBGFGIHF-UHFFFAOYSA-N CC1=C(C(=CC=C1)C)N 2,6-dimethylaniline
56 7670 N-Ethylaniline C8H11N 121.183 0 103-69-5 OJGMBLNIHDZDGS-UHFFFAOYSA-N CCNC1=CC=CC=C1 N-ethylaniline
57 243 Benzoic acid Acid_oooofg C7H6O2 122.123 0 65-85-0 WPYMKLBDIGXBTP-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)O benzoic acid
58 6998 Salicylaldehyde C7H6O2 122.123 0 90-02-8 SMQUZDBALVYZAC-UHFFFAOYSA-N C1=CC=C(C(=C1)C=O)O 2-hydroxybenzaldehyde
59 7416 Nitrobenzene C6H5NO2 123.111 0 98-95-3 LQNUZADURLCDLV-UHFFFAOYSA-N C1=CC=C(C=C1)[N+](=O)[O-] nitrobenzene
60 7000 2-Methoxyaniline; o-Anisidine C7H9NO 123.155 0 90-04-0 VMPITZXILSNTON-UHFFFAOYSA-N COC1=CC=CC=C1N 2-methoxyaniline
61 7732 4-Methoxyaniline; p-Anisidine C7H9NO 123.155 0 104-94-9 BHAAPTBBJKJZER-UHFFFAOYSA-N COC1=CC=C(C=C1)N 4-methoxyaniline
62 10824 3-Methoxyaniline; m-Anisidine C7H9NO 123.155 0 536-90-3 NCBZRJODKRCREW-UHFFFAOYSA-N COC1=CC=CC(=C1)N 3-methoxyaniline
63 9007 3-Methoxyphenol C7H8O2 124.139 0 150-19-6 ASHGTJPOSUFTGB-UHFFFAOYSA-N COC1=CC=CC(=C1)O 3-methoxyphenol
64 7240 2-Chloroaniline C6H6ClN 127.571 0 95-51-2 AKCRQHGQIJBRMN-UHFFFAOYSA-N C1=CC=C(C(=C1)N)Cl 2-chloroaniline
65 7812 4-Chloroaniline C6H6ClN 127.571 0 106-47-8 QSNSCYSYFYORTR-UHFFFAOYSA-N C1=CC(=CC=C1N)Cl 4-chloroaniline
66 7932 3-Chloroaniline C6H6ClN 127.571 0 108-42-9 PNPCRKVUWYDDST-UHFFFAOYSA-N C1=CC(=CC(=C1)Cl)N 3-chloroaniline
67 4684 4-Chlorophenol C6H5ClO 128.555 0 106-48-9 WXNZTHHGJRFXKQ-UHFFFAOYSA-N C1=CC(=CC=C1O)Cl 4-chlorophenol
68 7245 2-Chlorophenol C6H5ClO 128.555 0 95-57-8 ISPYQTSUDJAMAB-UHFFFAOYSA-N C1=CC=C(C(=C1)O)Cl 2-chlorophenol
69 7933 3-Chlorophenol C6H5ClO 128.555 0 108-43-0 HORNXRXVQWOLPJ-UHFFFAOYSA-N C1=CC(=CC(=C1)Cl)O 3-chlorophenol
70 7956 Cyanuric acid C3H3N3O3 129.075 0 108-80-5 ZFSLODLOARCGLH-UHFFFAOYSA-N C1(=O)NC(=O)NC(=O)N1 1,3,5-triazinane-2,4,6-trione
71 7047 Quinoline C9H7N 129.162 0 91-22-5 SMWDFEZZVXVKRB-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC=N2 quinoline
72 8143 Octylamine Amine_oooaae C8H19N 129.247 0 111-86-4 IOQPZZOEVPZRBK-UHFFFAOYSA-N CCCCCCCCN octan-1-amine
73 8148 Dibutylamine C8H19N 129.247 0 111-92-2 JQVDAXLFBXTEQA-UHFFFAOYSA-N CCCCNCCCC N-butylbutan-1-amine
74 6946 2-Nitroaniline C6H6N2O2 138.126 0 88-74-4 DPJCXCZTLWNFOH-UHFFFAOYSA-N C1=CC=C(C(=C1)N)[N+](=O)[O-] 2-nitroaniline
75 7423 3-Nitroaniline C6H6N2O2 138.126 0 99-09-2 XJCVRTZCHMZPBD-UHFFFAOYSA-N C1=CC(=CC(=C1)[N+](=O)[O-])N 3-nitroaniline
76 980 4-Nitrophenol C6H5NO3 139.11 0 100-02-7 BTJIUGUIPKRLHP-UHFFFAOYSA-N C1=CC(=CC=C1[N+](=O)[O-])O 4-nitrophenol
77 6947 2-Nitrophenol C6H5NO3 139.11 0 88-75-5 IQUPABOKLQSFBK-UHFFFAOYSA-N C1=CC=C(C(=C1)[N+](=O)[O-])O 2-nitrophenol
78 11137 3-Nitrophenol C6H5NO3 139.11 0 554-84-7 RTZZCYNQPHTPPL-UHFFFAOYSA-N C1=CC(=CC(=C1)O)[N+](=O)[O-] 3-nitrophenol
79 7057 2-Naphthylamine C10H9N 143.189 0 91-59-8 JBIJLHTVPXGSAM-UHFFFAOYSA-N C1=CC=C2C=C(C=CC2=C1)N naphthalen-2-amine
80 8640 1-Naphthylamine C10H9N 143.189 0 134-32-7 RUFPHBVGCFYCNW-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC=C2N naphthalen-1-amine
81 7005 1-Naphthol C10H8O 144.173 0 90-15-3 KJCVRFUGPWSIIH-UHFFFAOYSA-N C1=CC=C2C(=C1)C=CC=C2O naphthalen-1-ol
82 8663 2-Naphthol C10H8O 144.173 0 135-19-3 JWAZRIHNYRIHIV-UHFFFAOYSA-N C1=CC=C2C=C(C=CC2=C1)O naphthalen-2-ol
83 7393 4-tert-Butylphenol; 4-(2-Methyl-2-propyl)phenol C10H14O 150.221 0 98-54-4 QHPQWRBYOIRBIT-UHFFFAOYSA-N CC(C)(C)C1=CC=C(C=C1)O 4-tert-butylphenol
84 7478 4-Methoxybenzoic acid; p-Anisic acid C8H8O3 152.149 0 100-09-4 ZEYHEAKUIGZSGI-UHFFFAOYSA-N COC1=CC=C(C=C1)C(=O)O 4-methoxybenzoic acid
85 11370 2-Methoxybenzoic acid C8H8O3 152.149 0 579-75-9 ILUJQPXNXACGAN-UHFFFAOYSA-N COC1=CC=CC=C1C(=O)O 2-methoxybenzoic acid
86 11461 3-Methoxybenzoic acid C8H8O3 152.149 0 586-38-9 XHQZJYCNDZAGLW-UHFFFAOYSA-N COC1=CC=CC(=C1)C(=O)O 3-methoxybenzoic acid
87 2244 Acetylsalicylic acid; 2-(Acetyloxy)benzoic acid; Aspirin C9H8O4 180.159 0 50-78-2 BSYNRYMUTXBXSQ-UHFFFAOYSA-N CC(=O)OC1=CC=CC=C1C(=O)O 2-acetyloxybenzoic acid
88 6251 D-Mannitol C6H14O6 182.172 0 69-65-8 FBPFZTCFMRRESA-KVTDHHQDSA-N C(C(C(C(C(CO)O)O)O)O)O (2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
89 10784 2-Iodophenol C6H5IO 220.009 0 533-58-4 KQDJTBPASNJQFQ-UHFFFAOYSA-N C1=CC=C(C(=C1)O)I 2-iodophenol
90 4044 Mefenamic acid C15H15NO2 241.29 0 61-68-7 HYYBABOKPJLUIN-UHFFFAOYSA-N CC1=C(C(=CC=C1)NC2=CC=CC=C2C(=O)O)C 2-(2,3-dimethylanilino)benzoic acid
91 15965 4-Amino-3,5,6-trichloro-2-pyridinecarboxlic acid C6H3Cl3N2O2 241.452 0 1918-02-1 NQQVFXUMIDALNH-UHFFFAOYSA-N C1(=C(C(=NC(=C1Cl)Cl)C(=O)O)Cl)N 4-amino-3,5,6-trichloropyridine-2-carboxylic acid
92 15531 3,5-Dibromo-4-hydroxybenzonitrile C7H3Br2NO 276.915 0 1689-84-5 UPMXNNIRAGDFEH-UHFFFAOYSA-N C1=C(C=C(C(=C1Br)O)Br)C#N 3,5-dibromo-4-hydroxybenzonitrile
93 2160 Amitriptyline C20H23N 277.411 0 50-48-6 KRMDCWKBEZIMAB-UHFFFAOYSA-N CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 3-(5,6-dihydrodibenzo[2,1-b:2',1'-f][7]annulen-11-ylidene)-N,N-dimethylpropan-1-amine
94 5862 Cysteine C3H7NO2S 121.154 0 52-90-4 XUJNEKJLAYXESH-REOHCLBHSA-N C(C(C(=O)O)N)S (2R)-2-amino-3-sulfanylpropanoic acid
97 6422 Trifluoroacetic acid Acid_oooofe C2H1F3O2 114.02335 0 76-05-1 DTQVDTLACAAQTR-UHFFFAOYSA-N C(=O)(C(F)(F)F)O 2,2,2-trifluoroacetic acid
98 7515 N-Methylaniline C7H9N 107.156 0 100-61-8 AFBPFSWMIHJQDM-UHFFFAOYSA-N CNC1=CC=CC=C1 N-methylaniline
99 6329 Methylamine Amine_oooogg CH5N 31.058 0 74-89-5 BAVYZALUXZFZLV-UHFFFAOYSA-N CN methanamine
100 7976 2-Methylpyrazine C5H6N2 94.117 0 109-08-0 CAWHJQAVHZEVTJ-UHFFFAOYSA-N CC1=NC=CN=C1 2-methylpyrazine
101 8060 Pentylamine Amine_ooooih C5H13N 87.166 0 110-58-7 DPBLXKKOBLCELK-UHFFFAOYSA-N CCCCCN pentan-1-amine
102 264 Butanoic acid; Butyric acid Acid_ooooeg C4H8O2 88.106 0 107-92-6 FERIUCNNQQJTOY-UHFFFAOYSA-N CCCC(=O)O butanoic acid
103 7963 4-Methylpyridine; 4-Picoline C6H7N 93.129 0 108-89-4 FKNQCJSGGFJEIZ-UHFFFAOYSA-N CC1=CC=NC=C1 4-methylpyridine
104 1146 Trimethylamine Amine_ooooha C3H9N 59.112 0 75-50-3 GETQZCLCWQTVFV-UHFFFAOYSA-N CN(C)C N,N-dimethylmethanamine
105 7808 4-Bromophenol C6H5BrO 173.009 0 106-41-2 GZFGOTFRPZRKDS-UHFFFAOYSA-N C1=CC(=CC=C1O)Br 4-bromophenol
106 8007 Butylamine Amine_ooooio C4H11N 73.139 0 109-73-9 HQABUPZFAYXKJW-UHFFFAOYSA-N CCCCN butan-1-amine
107 101 3-Hydroxybenzaldehyde C7H6O2 122.123 0 100-83-4 IAVREABSGIHHMO-UHFFFAOYSA-N C1=CC(=CC(=C1)O)C=O 3-hydroxybenzaldehyde
108 996 Phenol C6H6O 94.113 0 108-95-2 ISWSIDIOOBJBQZ-UHFFFAOYSA-N C1=CC=C(C=C1)O phenol
109 2879 p-Cresol C7H8O 108.14 0 106-44-5 IWDCLRJOBJJRNH-UHFFFAOYSA-N CC1=CC=C(C=C1)O 4-methylphenol
110 949 N,N-Dimethylaniline C8H11N 121.183 0 121-69-7 JLTDJTHDQAWBAV-UHFFFAOYSA-N CN(C)C1=CC=CC=C1 N,N-dimethylaniline
111 1049 Pyridine C5H5N 79.102 0 110-86-1 JUJWROOIHBZHMG-UHFFFAOYSA-N C1=CC=NC=C1 pyridine
112 2331 Benzamide C7H7NO 121.139 0 55-21-0 KXDAEFPNCMNJSK-UHFFFAOYSA-N C1=CC=C(C=C1)C(=O)N benzamide
113 702 Ethanol C2H6O 46.069 0 64-17-5 LFQSCWFLJHTTHZ-UHFFFAOYSA-N CCO ethanol
114 460 2-Methoxyphenol C7H8O2 124.139 0 90-05-1 LHGVFZTZFXWLCP-UHFFFAOYSA-N COC1=CC=CC=C1O 2-methoxyphenol
115 878 Methanethiol Thiol_oooood CH4S 48.103 0 74-93-1 LSDPWZHWYPCBBB-UHFFFAOYSA-N CS methanethiol
116 6375 Nitromethane CH3NO2 61.04 0 75-52-5 LYGJENNIWJXYER-UHFFFAOYSA-N C[N+](=O)[O-] nitromethane
117 7991 Pentanoic acid C5H10O2 102.133 0 109-52-4 NQPDZGIKBAWPEJ-UHFFFAOYSA-N CCCCC(=O)O pentanoic acid
118 9321 Hydrazine H4N2 32.046 0 302-01-2 OAKJQQAXSVQMHS-UHFFFAOYSA-N NN hydrazine
119 7937 2,6-Dimethylpyridine C7H9N 107.156 0 108-48-5 OISVCGZHLKNMSJ-UHFFFAOYSA-N CC1=NC(=CC=C1)C 2,6-dimethylpyridine
120 887 Methanol CH4O 32.042 0 67-56-1 OKKJLVBELUTLKV-UHFFFAOYSA-N CO methanol
121 176 Acetic acid Acid_oooodi C2H4O2 60.05196 0 64-19-7 QTBSBXVTEAMEQO-UHFFFAOYSA-N CC(=O)O acetic acid
122 335 o-Cresol C7H8O 108.14 0 95-48-7 QWVGKYWNOKOFNN-UHFFFAOYSA-N CC1=CC=CC=C1O 2-methylphenol
123 795 Imidazole C3H4N2 68.079 0 288-32-4 RAXXELZNTBOGNW-UHFFFAOYSA-N C1=CN=CN1 1H-imidazole
124 126 4-Hydroxybenzaldehyde C7H6O2 122.123 0 123-08-0 RGHHSNMVTDWUBI-UHFFFAOYSA-N C1=CC(=CC=C1C=O)O 4-hydroxybenzaldehyde
125 7242 2-Methylaniline C7H9N 107.156 0 95-53-4 RNVCVTLRINQCPJ-UHFFFAOYSA-N CC1=CC=CC=C1N 2-methylaniline
126 7813 4-Methylaniline; p-Toluidine C7H9N 107.156 0 106-49-0 RZXMPPFPUUCRFN-UHFFFAOYSA-N CC1=CC=C(C=C1)N 4-methylaniline
127 7972 4-Methylmorpholine; N-Methylmorpholine C5H11NO 101.149 0 109-02-4 SJRJJKPEHAURKC-UHFFFAOYSA-N CN1CCOCC1 4-methylmorpholine
128 7475 4-Nitroaniline C6H6N2O2 138.126 0 100-01-6 TYMLOMAKGOJONV-UHFFFAOYSA-N C1=CC(=CC=C1N)[N+](=O)[O-] 4-nitroaniline
129 1032 Propanoic acid; Propionic acid Acid_ooooea C3H6O2 74.079 0 79-09-4 XBDQKXXYIPTUBI-UHFFFAOYSA-N CCC(=O)O propanoic acid
130 962 Water H2O 18.015 0 7732-18-5 XLYOFNOQVPJJNP-UHFFFAOYSA-N O oxidane
131 8019 2-Methoxyethanol C3H8O2 76.095 0 109-86-4 XNWFRZJHXBZDAG-UHFFFAOYSA-N COCCO 2-methoxyethanol
132 7858 Allyl alcohol C3H6O 58.08 0 107-18-6 XXROGKLTLUQVRX-UHFFFAOYSA-N C=CCO prop-2-en-1-ol
133 7504 Benzylamine Amine_oooaoh C7H9N 107.156 0 100-46-9 WGQKYBSKWIADBV-UHFFFAOYSA-N C1=CC=C(C=C1)CN phenylmethanamine
134 5852 Penicillamine; 3-Mercapto-D-valine C5H11NO2S 149.208 0 52-67-5 VVNCNSJFMMFHPL-VKHMYHEASA-N CC(C)(C(C(=O)O)N)S (2S)-2-amino-3-methyl-3-sulfanylbutanoic acid
135 124886 Glutathione C10H17N3O6S 307.321 0 70-18-8 RWSXRVCMGQZWBV-WDSKDSINSA-N C(CC(=O)NC(CS)C(=O)NCC(=O)O)C(C(=O)O)N (2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
136 284 Formic acid; Methanoic acid Acid_oooodh CH2O2 46.025 0 64-18-6 BDAGIHXWWSANSR-UHFFFAOYSA-N C(=O)O Formic acid
137 971 Oxalic acid; Ethanedioic acid C2H2O4 90.034 0 144-62-7 MUBZPKHOEPUJKR-UHFFFAOYSA-N C(=O)(C(=O)O)O Oxalic acid
138 311 Citric acid C6H8O7 192.123 0 77-92-9 KRKNYBCHXYNGOX-UHFFFAOYSA-N C(C(=O)O)C(CC(=O)O)(C(=O)O)O 2-hydroxypropane-1,2,3-tricarboxylic acid
139 1045 1,4-Diaminobutane; Putrescine Amine_oooaoa C4H12N2 88.154 0 110-60-1 KIDHWZJUCRJVML-UHFFFAOYSA-N C(CCN)CN butane-1,4-diamine
140 273 1,5-Diaminopentane; Cadaverine Amine_oooaog C5H14N2 102.181 0 462-94-2 VHRGRCVQAFMJIZ-UHFFFAOYSA-N C(CCN)CCN pentane-1,5-diamine
141 8111 Diethylenetriamine; 2,2'-Diaminodiethylamine; Bis(2-aminoethyl)amine; Dien C4H13N3 103.169 0 111-40-0 RPNUMPOLZDHAAY-UHFFFAOYSA-N C(CNCCN)N N'-(2-aminoethyl)ethane-1,2-diamine
142 5565 Triethylenetetraamine; Trientine; trien C6H18N4 146.238 0 112-24-3 VILCJCGEZXAXTO-UHFFFAOYSA-N C(CNCCNCCN)N N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
143 8197 Tetraethylenepentamine; tetren C8H23N5 189.307 0 112-57-2 FAGUFWYHJQFNRV-UHFFFAOYSA-N C(CNCCNCCNCCN)N N1-(2-Aminoethyl)-N2-(2-((2-aminoethyl)amino)ethyl)ethane-1,2-diamine
144 1110 Succinic acid; Butanedioic acid C4H6O4 118.088 0 110-15-6 KDYFGRWQOYBRFD-UHFFFAOYSA-N C(CC(=O)O)C(=O)O butanedioic acid
145 15560 1,2,3,4-Butanetetracarboxylic acid; btca C8H10O8 234.16 0 1703-58-8 GGAUUQHSCNMCAU-UHFFFAOYSA-N C(C(C(CC(=O)O)C(=O)O)C(=O)O)C(=O)O butane-1,2,3,4-tetracarboxylic acid
146 2334 1,2,3,4,5,6-Benzenehexacarboxylic acid; Mellitic acid; Benzenehexacarboxylic acid C12H6O12 342.168 0 517-60-2 YDSWCNNOKPMOTP-UHFFFAOYSA-N C1(=C(C(=C(C(=C1C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O benzene-1,2,3,4,5,6-hexacarboxylic acid
147 750 Glycine C2H5NO2 75.067 0 56-40-6 DHMQDGOQFOQNFH-UHFFFAOYSA-N C(C(=O)O)N 2-Aminoacetic acid
148 424 Aspartic acid; Asparagic acid; Aminosuccinic acid C4H7NO4 133.103 0 617-45-8 CKLJMWTZIZZHCS-UHFFFAOYSA-N C(C(C(=O)O)N)C(=O)O 2-aminobutanedioic acid
149 773 Histidine C6H9N3O2 155.157 0 71-00-1 HNDVDQJCIGZPNO-UHFFFAOYSA-N C1=C(NC=N1)CC(C(=O)O)N 2-amino-3-(1H-imidazol-5-yl)propanoic acid
150 62326 2-Mercaptopropanoic acid; 2-Mercaptopropionic acid; Thiolactic acid C3H6O2S 106.139 0 79-42-5 PMNLUUOXGOOLSP-UHFFFAOYSA-N CC(C(=O)O)S 2-sulfanylpropanoic acid
151 6514 3-Mercaptopropanoic acid Thiol_ooooag C3H6O2S 106.139 0 107-96-0 DKIDEFUBRARXTE-UHFFFAOYSA-N C(CS)C(=O)O 3-sulfanylpropanoic acid
152 6268 Mercaptosuccinic acid; Thiomalic acid C4H6O4S 150.148 0 70-49-5 NJRXVEJTAYWCQJ-UHFFFAOYSA-N C(C(C(=O)O)S)C(=O)O 2-sulfanylbutanedioic acid
154 24841 Hydrogen iodide; Hydriodic acid HI 127.912 0 10034-85-2 XMBWDFGMSWQBCA-UHFFFAOYSA-N I iodane
155 313 Hydrogen chloride; Hydrochloric acid HCl 36.458 0 7647-01-0 VEXZGXHMUGYJMC-UHFFFAOYSA-N Cl chlorane