Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1T2NOI6FZ9
EPA CompTox DTXSID5075072

Structure

InChI Key PJWDIHUFLXQRFF-UHFFFAOYSA-N
Smiles CCC1=CC(=C(C(=C1)OC)O)OC;CCc1cc(OC)c(O)c(OC)c1
InChI
InChI=1S/C10H14O3/c1-4-7-5-8(12-2)10(11)9(6-7)13-3/h5-6,11H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H14O3
Molecular Weight 182.09
AlogP 1.97
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 38.69
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 14059-92-8
NORMAN SUSDAT
FDA SRS 1T2NOI6FZ9