EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	036CTC7X1V
EPA CompTox	DTXSID60274265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

036CTC7X1V

EPA CompTox

DTXSID60274265


InChI Key	VOKUMXABRRXHAR-UHFFFAOYSA-N
Smiles	CC(C=O)C(O)=O
InChI	InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

InChI Key

VOKUMXABRRXHAR-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C4H6O3/c1-3(2-5)4(6)7/h2-3H,1H3,(H,6,7)

Property Name	Value
Molecular Formula	C4H6O3
Molecular Weight	102.03
AlogP	-0.09
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	54.37
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H6O3

Molecular Weight

102.03

AlogP

-0.09

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

54.37

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	6236-08-4
NORMAN SUSDAT
FDA SRS	036CTC7X1V

Resources

Reference

CAS NUMBER

6236-08-4

NORMAN SUSDAT

FDA SRS

036CTC7X1V

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

2-METHYL-3-OXOPROPANOIC ACID

Structure

Physicochemical Descriptors

Cross References