Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2067668

Structure

InChI Key FLJPTGKMAMMVDC-UHFFFAOYSA-N
Smiles Cc1ccc(cc1)n1c(=O)c2ccc3c4c5c(ccc6c(=O)n(c7ccc(C)cc7)c(=O)c(cc4)c56)c4c3c2c(cc4)c1=O
InChI
InChI=1S/C38H22N2O4/c1-19-3-7-21(8-4-19)39-35(41)27-15-11-23-25-13-17-29-34-30(38(44)40(37(29)43)22-9-5-20(2)6-10-22)18-14-26(32(25)34)24-12-16-28(36(39)42)33(27)31(23)24/h3-18H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H22N2O4
Molecular Weight 570.16
AlogP 7.96
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 74.76
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 32283-97-9
NORMAN SUSDAT
PubChem 122580
ChemSpider 109289.0