EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AGR67MY1N2
EPA CompTox	DTXSID5062764

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AGR67MY1N2

EPA CompTox

DTXSID5062764


InChI Key	ULDDEWDFUNBUCM-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)C=C
InChI	InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h4H,2-3,5-7H2,1H3

InChI Key

ULDDEWDFUNBUCM-UHFFFAOYSA-N

Smiles

CCCCCOC(=O)C=C

InChI

InChI=1S/C8H14O2/c1-3-5-6-7-10-8(9)4-2/h4H,2-3,5-7H2,1H3

Property Name	Value
Molecular Formula	C8H14O2
Molecular Weight	142.1
AlogP	1.91
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H14O2

Molecular Weight

142.1

AlogP

1.91

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2998-23-4
NORMAN SUSDAT
FDA SRS	AGR67MY1N2
PubChem	76345
ChemSpider	68822.0

Resources

Reference

CAS NUMBER

2998-23-4

NORMAN SUSDAT

FDA SRS

AGR67MY1N2

PubChem

76345

ChemSpider

68822.0

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-PROPENOIC ACID, PENTYL ESTER

Structure

Physicochemical Descriptors

Cross References