Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10967397

Structure

InChI Key AIBYDPPBSBNXMK-UHFFFAOYSA-N
Smiles O=P(OCC(C)C)(OCC(C)C)CC(C)C
InChI
InChI=1/C12H27O3P/c1-10(2)7-14-16(13,9-12(5)6)15-8-11(3)4/h10-12H,7-9H2,1-6H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H27O3P
Molecular Weight 250.17
AlogP 4.18
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 35.53
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 52928-43-5
NORMAN SUSDAT
PubChem 104359