EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DZX6U00Q87
EPA CompTox	DTXSID6067094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DZX6U00Q87

EPA CompTox

DTXSID6067094


InChI Key	OFQRUTMGVBMTFQ-UHFFFAOYSA-N
Smiles	CCOC(=O)CCC(C)C
InChI	InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3

InChI Key

OFQRUTMGVBMTFQ-UHFFFAOYSA-N

Smiles

CCOC(=O)CCC(C)C

InChI

InChI=1S/C8H16O2/c1-4-10-8(9)6-5-7(2)3/h7H,4-6H2,1-3H3

Property Name	Value
Molecular Formula	C8H16O2
Molecular Weight	144.12
AlogP	1.99
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	26.3
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C8H16O2

Molecular Weight

144.12

AlogP

1.99

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

26.3

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	25415-67-2
NORMAN SUSDAT
FDA SRS	DZX6U00Q87
PubChem	117477
ChemSpider	104984.0

Resources

Reference

CAS NUMBER

25415-67-2

NORMAN SUSDAT

FDA SRS

DZX6U00Q87

PubChem

117477

ChemSpider

104984.0

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

PENTANOIC ACID, 4-METHYL-, ETHYL ESTER

Structure

Physicochemical Descriptors

Cross References