2-ANTHRACENESULFONIC ACID, 1-AMINO-9,10-DIHYDRO-4-[[3-[[(2-HYDROXYETHYL)AMINO]SULFONYL]-4,5-DIMETHYLPHENYL]AMINO]-9,10-DIOXO-

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068009

Structure

InChI Key SEXIHYPFEOARHF-UHFFFAOYSA-N
Smiles Cc1cc(Nc2cc(c(N)c3c2C(=O)c2c(cccc2)C3=O)S(=O)(=O)O)cc(c1C)S(=O)(=O)NCCO
InChI
InChI=1S/C24H23N3O8S2/c1-12-9-14(10-18(13(12)2)36(31,32)26-7-8-28)27-17-11-19(37(33,34)35)22(25)21-20(17)23(29)15-5-3-4-6-16(15)24(21)30/h3-6,9-11,26-28H,7-8,25H2,1-2H3,(H,33,34,35)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23N3O8S2
Molecular Weight 545.09
AlogP 1.92
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 7.0
Polar Surface Area 192.96
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 36897-88-8
NORMAN SUSDAT
PubChem 160111
ChemSpider 140742.0
CONTENTS