Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10223783

Structure

InChI Key BANNVGIXDQIHCI-UHFFFAOYSA-N
Smiles O=C1c2c(cccc2)C(=O)c2c1c(Nc1ccc(Oc3ccccc3)cc1)ccc2Nc1ccc(Oc2ccccc2)cc1
InChI
InChI=1S/C38H26N2O4/c41-37-31-13-7-8-14-32(31)38(42)36-34(40-26-17-21-30(22-18-26)44-28-11-5-2-6-12-28)24-23-33(35(36)37)39-25-15-19-29(20-16-25)43-27-9-3-1-4-10-27/h1-24,39-40H

Physicochemical Descriptors

Property Name Value
Molecular Formula C38H26N2O4
Molecular Weight 574.19
AlogP 9.53
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 76.66
Heavy Atoms 44.0

Cross References

Resources Reference
CAS NUMBER 73598-77-3
NORMAN SUSDAT
PubChem 51823
ChemSpider 46895.0