2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-4-[(4-METHOXYPHENYL)AMINO]-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068984

Structure

InChI Key MURCBJRRFKMCAT-UHFFFAOYSA-N
Smiles COc1ccc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc1
InChI
InChI=1S/C21H16N2O6S/c1-29-12-8-6-11(7-9-12)23-15-10-16(30(26,27)28)19(22)18-17(15)20(24)13-4-2-3-5-14(13)21(18)25/h2-10,23H,22H2,1H3,(H,26,27,28)

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H16N2O6S1
Molecular Weight 424.07
AlogP 3.04
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 4.0
Polar Surface Area 135.79
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 54946-60-0
NORMAN SUSDAT
PubChem 108643
ChemSpider 97688.0
CONTENTS