Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50885884

Structure

InChI Key QJYUGFCUWYOCDJ-UHFFFAOYSA-N
Smiles O=C(OC)C=1C=C(C=2C=CC=CC2C1O)C3(O)OC(=O)C=4C=CC=C5C=CC=C3C54
InChI
InChI=1/C24H16O6/c1-29-22(26)17-12-19(14-8-2-3-9-15(14)21(17)25)24(28)18-11-5-7-13-6-4-10-16(20(13)18)23(27)30-24/h2-12,25,28H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H16O6
Molecular Weight 400.09
AlogP 3.85
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 93.06
Heavy Atoms 30.0

Cross References

Resources Reference
CAS NUMBER 43000-19-7
NORMAN SUSDAT
PubChem 170718