EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	55981WKX6B
EPA CompTox	DTXSID5060489

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

55981WKX6B

EPA CompTox

DTXSID5060489


InChI Key	OREAFAJWWJHCOT-UHFFFAOYSA-N
Smiles	CC(C)(C(=O)O)C(=O)O
InChI	InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)

InChI Key

OREAFAJWWJHCOT-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C5H8O4/c1-5(2,3(6)7)4(8)9/h1-2H3,(H,6,7)(H,8,9)

Property Name	Value
Molecular Formula	C5H8O4
Molecular Weight	132.04
AlogP	0.18
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

C5H8O4

Molecular Weight

132.04

AlogP

0.18

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	595-46-0
NORMAN SUSDAT
FDA SRS	55981WKX6B
PubChem	11686
ChemSpider	11195.0

Resources

Reference

CAS NUMBER

595-46-0

NORMAN SUSDAT

FDA SRS

55981WKX6B

PubChem

11686

ChemSpider

11195.0

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

PROPANEDIOIC ACID, DIMETHYL-

Structure

Physicochemical Descriptors

Cross References