EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W3AM9ANZ22
EPA CompTox	DTXSID4060444

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W3AM9ANZ22

EPA CompTox

DTXSID4060444


InChI Key	LUEHNHVFDCZTGL-UHFFFAOYSA-N
Smiles	CC#CC(=O)O
InChI	InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)

InChI Key

LUEHNHVFDCZTGL-UHFFFAOYSA-N

Smiles

CC#CC(=O)O

InChI

InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)

Property Name	Value
Molecular Formula	C4H4O2
Molecular Weight	84.02
AlogP	0.09
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	37.3
Heavy Atoms	6.0

Property Name

Value

Molecular Formula

C4H4O2

Molecular Weight

84.02

AlogP

0.09

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

37.3

Heavy Atoms

6.0

Resources	Reference
CAS NUMBER	590-93-2
NORMAN SUSDAT
FDA SRS	W3AM9ANZ22
PubChem	68535
ChemSpider	61810.0

Resources

Reference

CAS NUMBER

590-93-2

NORMAN SUSDAT

FDA SRS

W3AM9ANZ22

PubChem

68535

ChemSpider

61810.0

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-BUTYNOIC ACID

Structure

Physicochemical Descriptors

Cross References