SODIUM 1-AMINO-4-[[3-[[(CHLOROACETYL)AMINO]METHYL]-2,4,6-TRIMETHYLPHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID00887535

Structure

InChI Key UWJYABMDWCUUTF-UHFFFAOYSA-M
Smiles [Na+].O=C1C=2C=CC=CC2C(=O)C3=C(N)C(=CC(NC4=C(C=C(C(=C4C)CNC(=O)CCl)C)C)=C13)S(=O)(=O)[O-]
InChI
InChI=1/C26H24ClN3O6S.Na/c1-12-8-13(2)24(14(3)17(12)11-29-20(31)10-27)30-18-9-19(37(34,35)36)23(28)22-21(18)25(32)15-6-4-5-7-16(15)26(22)33;/h4-9,30H,10-11,28H2,1-3H3,(H,29,31)(H,34,35,36);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H24ClN3O6S
Molecular Weight 563.09
AlogP 0.46
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 161.98
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 70209-96-0
NORMAN SUSDAT
PubChem 166105
CONTENTS