SODIUM 1-AMINO-4-[[4-(BENZOYLAMINO)PHENYL]AMINO]-9,10-DIHYDRO-9,10-DIOXOANTHRACENE-2-SULPHONATE

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Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID50887702

Structure

InChI Key JDIXQZYGGNJCJZ-UHFFFAOYSA-M
Smiles [Na+].O=C(NC1=CC=C(C=C1)NC=2C=C(C(N)=C3C(=O)C=4C=CC=CC4C(=O)C23)S(=O)(=O)[O-])C=5C=CC=CC5
InChI
InChI=1/C27H19N3O6S.Na/c28-24-21(37(34,35)36)14-20(22-23(24)26(32)19-9-5-4-8-18(19)25(22)31)29-16-10-12-17(13-11-16)30-27(33)15-6-2-1-3-7-15;/h1-14,29H,28H2,(H,30,33)(H,34,35,36);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H19N3O6S
Molecular Weight 535.08
AlogP 0.95
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 158.49
Heavy Atoms 38.0

Cross References

Resources Reference
CAS NUMBER 70571-79-8
NORMAN SUSDAT
PubChem 166143
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