Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90211067

Structure

InChI Key BYUPFZBHZMJFLY-UHFFFAOYSA-N
Smiles COc1cc(C)c(cc1OC)c1c(C)cc(OC)c(OC)c1
InChI
InChI=1S/C18H22O4/c1-11-7-15(19-3)17(21-5)9-13(11)14-10-18(22-6)16(20-4)8-12(14)2/h7-10H,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H22O4
Molecular Weight 302.15
AlogP 4.0
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 5.0
Polar Surface Area 36.92
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 62012-51-5
NORMAN SUSDAT
PubChem 3017301
ChemSpider 2285067.0