Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2059437

Structure

InChI Key APWOKAUQXMGVOF-UHFFFAOYSA-N
Smiles O=C1c2cccc(Nc3c4C(=O)c5c(cccc5)C(=O)c4c(Nc4c5C(=O)c6c(cccc6)C(=O)c5ccc4)cc3)c2C(=O)c2c1cccc2
InChI
InChI=1S/C42H22N2O6/c45-37-21-9-1-3-11-23(21)39(47)33-27(37)15-7-17-29(33)43-31-19-20-32(36-35(31)41(49)25-13-5-6-14-26(25)42(36)50)44-30-18-8-16-28-34(30)40(48)24-12-4-2-10-22(24)38(28)46/h1-20,43-44H

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H22N2O6
Molecular Weight 650.15
AlogP 7.5
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 126.48
Heavy Atoms 50.0

Cross References

Resources Reference
CAS NUMBER 116-76-7
NORMAN SUSDAT
PubChem 5357684
ChemSpider 4512965.0