1-AMINO-4-((4-CHLORO-3-SULPHOPHENYL)AMINO)-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONIC ACID

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00208685

Structure

InChI Key KGIBPJBSPMINCA-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3c(cccc3)C(=O)c2c(Nc2cc(c(Cl)cc2)S(=O)(=O)O)cc1S(=O)(=O)O
InChI
InChI=1S/C20H13ClN2O8S2/c21-12-6-5-9(7-14(12)32(26,27)28)23-13-8-15(33(29,30)31)18(22)17-16(13)19(24)10-3-1-2-4-11(10)20(17)25/h1-8,23H,22H2,(H,26,27,28)(H,29,30,31)

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13Cl1N2O8S2
Molecular Weight 507.98
AlogP 2.93
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 4.0
Polar Surface Area 180.93
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 59969-87-8
NORMAN SUSDAT
PubChem 108864
ChemSpider 97899.0
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