EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I7TMI3HR1Y
EPA CompTox	DTXSID50205205

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I7TMI3HR1Y

EPA CompTox

DTXSID50205205


InChI Key	BQDKCWCMDBMLEH-UHFFFAOYSA-N
Smiles	CCCCCC#CC(O)=O
InChI	InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

InChI Key

BQDKCWCMDBMLEH-UHFFFAOYSA-N

Smiles

CCCCCC#CC(O)=O

InChI

InChI=1S/C8H12O2/c1-2-3-4-5-6-7-8(9)10/h2-5H2,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H12O2
Molecular Weight	140.08
AlogP	1.65
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H12O2

Molecular Weight

140.08

AlogP

1.65

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	5663-96-7
NORMAN SUSDAT
FDA SRS	I7TMI3HR1Y
PubChem	21872
ChemSpider	20558.0

Resources

Reference

CAS NUMBER

5663-96-7

NORMAN SUSDAT

FDA SRS

I7TMI3HR1Y

PubChem

21872

ChemSpider

20558.0

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

2-OCTYNOIC ACID

Structure

Physicochemical Descriptors

Cross References