Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70195659

Structure

InChI Key LWLDSDSFXSSEQR-UHFFFAOYSA-N
Smiles COC1=CC(=O)C(=CC1=O)C1=CC(=O)C(=CC1=O)OC
InChI
InChI=1S/C14H10O6/c1-19-13-5-9(15)7(3-11(13)17)8-4-12(18)14(20-2)6-10(8)16/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H10O6
Molecular Weight 274.05
AlogP 0.2
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 3.0
Polar Surface Area 86.74
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 43042-33-7
NORMAN SUSDAT
PubChem 101261
ChemSpider 91496.0