EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0RQ6CXO9KD
EPA CompTox	DTXSID601019903

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0RQ6CXO9KD

EPA CompTox

DTXSID601019903


InChI Key	HNEGQIOMVPPMNR-IHWYPQMZSA-N
Smiles	C/C(=C/C(=O)O)C(=O)O
InChI	InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

InChI Key

HNEGQIOMVPPMNR-IHWYPQMZSA-N

Smiles

C/C(=C/C(=O)O)C(=O)O

InChI

InChI=1S/C5H6O4/c1-3(5(8)9)2-4(6)7/h2H,1H3,(H,6,7)(H,8,9)/b3-2-

Property Name	Value
Molecular Formula	C5H6O4
Molecular Weight	130.03
AlogP	0.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	74.6
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C5H6O4

Molecular Weight

130.03

AlogP

0.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

74.6

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	498-23-7
NORMAN SUSDAT
FDA SRS	0RQ6CXO9KD
PubChem	643798
ChemSpider	553689.0

Resources

Reference

CAS NUMBER

498-23-7

NORMAN SUSDAT

FDA SRS

0RQ6CXO9KD

PubChem

643798

ChemSpider

553689.0

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

CITRACONIC ACID

Structure

Physicochemical Descriptors

Cross References