EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YMD9TFB2PG
EPA CompTox	DTXSID60160578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YMD9TFB2PG

EPA CompTox

DTXSID60160578


InChI Key	MLXDUYUQINCFFV-UHFFFAOYSA-N
Smiles	CC(=O)OCC(=O)O
InChI	InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)

InChI Key

MLXDUYUQINCFFV-UHFFFAOYSA-N

Smiles

CC(=O)OCC(=O)O

InChI

InChI=1S/C4H6O4/c1-3(5)8-2-4(6)7/h2H2,1H3,(H,6,7)

Property Name	Value
Molecular Formula	C4H6O4
Molecular Weight	118.03
AlogP	-0.37
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.6
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H6O4

Molecular Weight

118.03

AlogP

-0.37

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.6

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	13831-30-6
NORMAN SUSDAT
FDA SRS	YMD9TFB2PG
PubChem	83766
ChemSpider	75587.0

Resources

Reference

CAS NUMBER

13831-30-6

NORMAN SUSDAT

FDA SRS

YMD9TFB2PG

PubChem

83766

ChemSpider

75587.0

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

ACETOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References