Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90887726

Structure

InChI Key UEMDWNLDOFKCLT-UHFFFAOYSA-N
Smiles O(P(OCC1CC2CC1C3C4C=CC(C4)C23)OCC5CC6CC5C7C8C=CC(C8)C67)C
InChI
InChI=1/C27H37O3P/c1-28-31(29-12-20-8-18-10-22(20)26-16-4-2-14(6-16)24(18)26)30-13-21-9-19-11-23(21)27-17-5-3-15(7-17)25(19)27/h2-5,14-27H,6-13H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H37O3P
Molecular Weight 440.25
AlogP 6.08
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 27.69
Heavy Atoms 31.0

Cross References

Resources Reference
CAS NUMBER 70766-50-6
NORMAN SUSDAT
PubChem 116689