1,?-PROPANEDIOL, 2(OR 3)-(2-PROPENYLOXY)-

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Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5067057

Structure

InChI Key IGDCJKDZZUALAO-UHFFFAOYSA-N
Smiles OCC(CO)OCC=C
InChI
InChI=1S/C6H12O3/c1-2-3-9-6(4-7)5-8/h2,6-8H,1,3-5H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H12O3
Molecular Weight 132.08
AlogP -0.46
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 49.69
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 25136-53-2
NORMAN SUSDAT
PubChem 91289
ChemSpider 82436.0
CONTENTS