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

/static/temp/default.svg Search structure
Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40888682

Structure

InChI Key VXTMMTJFULCPPG-UHFFFAOYSA-N
Smiles CCC(=O)Nc1cccc(Nc2cc(c(N)c3C(=O)c4ccccc4C(=O)c23)S(O)(=O)=O)c1
InChI
InChI=1S/C23H19N3O6S/c1-2-18(27)26-13-7-5-6-12(10-13)25-16-11-17(33(30,31)32)21(24)20-19(16)22(28)14-8-3-4-9-15(14)23(20)29/h3-11,25H,2,24H2,1H3,(H,26,27)(H,30,31,32)

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19N3O6S1
Molecular Weight 465.1
AlogP 4.03
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 159.15
Heavy Atoms 33.0

Cross References

Resources Reference
CAS NUMBER 87186-92-3
NORMAN SUSDAT
PubChem 174616
ChemSpider 152285.0
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