2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-4-[[3-[(2-HYDROXYETHYL)SULFONYL]PHENYL]AMINO]-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068184

Structure

InChI Key BTPLLUBOBWCWLF-UHFFFAOYSA-N
Smiles Nc1c2C(=O)c3ccccc3C(=O)c2c(Nc2cc(ccc2)S(=O)(=O)CCO)cc1S(=O)(=O)O
InChI
InChI=1S/C22H18N2O8S2/c23-20-17(34(30,31)32)11-16(24-12-4-3-5-13(10-12)33(28,29)9-8-25)18-19(20)22(27)15-7-2-1-6-14(15)21(18)26/h1-7,10-11,24-25H,8-9,23H2,(H,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H18N2O8S2
Molecular Weight 502.05
AlogP 1.8
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 180.93
Heavy Atoms 34.0

Cross References

Resources Reference
CAS NUMBER 39582-26-8
NORMAN SUSDAT
PubChem 3084747
ChemSpider 2341765.0
CONTENTS