EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10883407

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10883407


InChI Key	HNEGQIOMVPPMNR-NSCUHMNNSA-N
Smiles	CC(=CC(=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-NSCUHMNNSA-N

Smiles

CC(=CC(=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	498-24-8
NORMAN SUSDAT
PubChem	638129
ChemSpider	10289044.0

Resources

Reference

CAS NUMBER

498-24-8

NORMAN SUSDAT

PubChem

638129

ChemSpider

10289044.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-BUTENEDIOIC ACID, 2-METHYL-, (2E)-

Structure

Physicochemical Descriptors

Cross References