EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	085RW4Y3PU
EPA CompTox	DTXSID4044375

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

085RW4Y3PU

EPA CompTox

DTXSID4044375


InChI Key	PAKCOSURAUIXFG-UHFFFAOYNA-N
Smiles	OCC(O)COCC=C
InChI	InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2/t6-/m0/s1

InChI Key

PAKCOSURAUIXFG-UHFFFAOYNA-N

Smiles

OCC(O)COCC=C

InChI

InChI=1S/C6H12O3/c1-2-3-9-5-6(8)4-7/h2,6-8H,1,3-5H2/t6-/m0/s1

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

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

Resources	Reference
CAS NUMBER	123-34-2
NORMAN SUSDAT
FDA SRS	085RW4Y3PU
ChemSpider	71283.0

Resources

Reference

CAS NUMBER

123-34-2

NORMAN SUSDAT

FDA SRS

085RW4Y3PU

ChemSpider

71283.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

GLYCEROL 1-ALLYLETHER

Structure

Physicochemical Descriptors

Cross References