EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	24FE04Z37C
EPA CompTox	DTXSID8068171

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

24FE04Z37C

EPA CompTox

DTXSID8068171


InChI Key	JNIWCVWKECYDSV-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCc1ccco1
InChI	InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

InChI Key

JNIWCVWKECYDSV-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCc1ccco1

InChI

InChI=1S/C13H20O3/c1-2-3-4-5-6-9-13(14)16-11-12-8-7-10-15-12/h7-8,10H,2-6,9,11H2,1H3

Property Name	Value
Molecular Formula	C13H20O3
Molecular Weight	224.14
AlogP	3.68
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	39.44
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H20O3

Molecular Weight

224.14

AlogP

3.68

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

39.44

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	39252-03-4
NORMAN SUSDAT
FDA SRS	24FE04Z37C
PubChem	61985
ChemSpider	55835.0

Resources

Reference

CAS NUMBER

39252-03-4

NORMAN SUSDAT

FDA SRS

24FE04Z37C

PubChem

61985

ChemSpider

55835.0

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

OCTANOIC ACID, 2-FURANYLMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References