SODIUM 1-AMINO-9,10-DIHYDRO-4-[[3-[[(2-HYDROXYETHYL)AMINO]SULPHONYL]-4-METHYLPHENYL]AMINO]-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID40885818

Structure

InChI Key KGFQWQPBSFDQQE-UHFFFAOYSA-M
Smiles [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(C=C(C(N)=C13)S(=O)(=O)[O-])NC4=CC=C(C(=C4)S(=O)(=O)NCCO)C
InChI
InChI=1/C23H21N3O8S2.Na/c1-12-6-7-13(10-17(12)35(30,31)25-8-9-27)26-16-11-18(36(32,33)34)21(24)20-19(16)22(28)14-4-2-3-5-15(14)23(20)29;/h2-7,10-11,25-27H,8-9,24H2,1H3,(H,32,33,34);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H21N3O8S2
Molecular Weight 553.06
AlogP -1.73
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 195.79
Heavy Atoms 37.0

Cross References

Resources Reference
CAS NUMBER 40847-64-1
NORMAN SUSDAT
PubChem 162024
CONTENTS