BENZENESULFONIC ACID, 4-[(3-AMINO-4-METHYLPHENYL)AMINO]-3-NITRO-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9071896

Structure

InChI Key LFOSDVFXPFUHBH-UHFFFAOYSA-N
Smiles Cc1c(N)cc(Nc2c(cc(cc2)S(=O)(=O)O)[N+](=O)[O-])cc1
InChI
InChI=1S/C13H13N3O5S/c1-8-2-3-9(6-11(8)14)15-12-5-4-10(22(19,20)21)7-13(12)16(17)18/h2-7,15H,14H2,1H3,(H,19,20,21)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3O5S1
Molecular Weight 323.06
AlogP 2.48
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 135.56
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 68957-42-6
NORMAN SUSDAT
PubChem 111895
ChemSpider 90006.0
CONTENTS