EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	59UX4PT5LH
EPA CompTox	DTXSID30180485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

59UX4PT5LH

EPA CompTox

DTXSID30180485


InChI Key	ZDZVKPXKLLLOOA-UHFFFAOYSA-N
Smiles	OC(=O)C(CC=C)C(=O)O
InChI	InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)

InChI Key

ZDZVKPXKLLLOOA-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C6H8O4/c1-2-3-4(5(7)8)6(9)10/h2,4H,1,3H2,(H,7,8)(H,9,10)

Property Name	Value
Molecular Formula	C6H8O4
Molecular Weight	144.04
AlogP	0.35
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	74.6
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C6H8O4

Molecular Weight

144.04

AlogP

0.35

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

74.6

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2583-25-7
NORMAN SUSDAT
FDA SRS	59UX4PT5LH
PubChem	75748
ChemSpider	68265.0

Resources

Reference

CAS NUMBER

2583-25-7

NORMAN SUSDAT

FDA SRS

59UX4PT5LH

PubChem

75748

ChemSpider

68265.0

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

ALLYLMALONIC ACID

Structure

Physicochemical Descriptors

Cross References