EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	34K76F7RR8
EPA CompTox	DTXSID10156582

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

34K76F7RR8

EPA CompTox

DTXSID10156582


InChI Key	WFERWTFFEKELDJ-UHFFFAOYSA-N
Smiles	CC(C)COC(=O)C(=O)C
InChI	InChI=1S/C7H12O3/c1-5(2)4-10-7(9)6(3)8/h5H,4H2,1-3H3

InChI Key

WFERWTFFEKELDJ-UHFFFAOYSA-N

Smiles

CC(C)COC(=O)C(=O)C

InChI

InChI=1S/C7H12O3/c1-5(2)4-10-7(9)6(3)8/h5H,4H2,1-3H3

Property Name	Value
Molecular Formula	C7H12O3
Molecular Weight	144.08
AlogP	0.77
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	43.37
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H12O3

Molecular Weight

144.08

AlogP

0.77

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

43.37

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	13051-48-4
NORMAN SUSDAT
FDA SRS	34K76F7RR8
PubChem	83084
ChemSpider	74954.0

Resources

Reference

CAS NUMBER

13051-48-4

NORMAN SUSDAT

FDA SRS

34K76F7RR8

PubChem

83084

ChemSpider

74954.0

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

ISOBUTYL PYRUVATE

Structure

Physicochemical Descriptors

Cross References