EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	FO88UQ934J
EPA CompTox	DTXSID30192503

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

FO88UQ934J

EPA CompTox

DTXSID30192503


InChI Key	WVTHGLPXSATJHZ-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)c1ccco1
InChI	InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

InChI Key

WVTHGLPXSATJHZ-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)c1ccco1

InChI

InChI=1S/C13H20O3/c1-2-3-4-5-6-7-10-16-13(14)12-9-8-11-15-12/h8-9,11H,2-7,10H2,1H3

Property Name	Value
Molecular Formula	C13H20O3
Molecular Weight	224.14
AlogP	3.8
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

3.8

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

39.44

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	39251-88-2
NORMAN SUSDAT
FDA SRS	FO88UQ934J
PubChem	62901
ChemSpider	56626.0

Resources

Reference

CAS NUMBER

39251-88-2

NORMAN SUSDAT

FDA SRS

FO88UQ934J

PubChem

62901

ChemSpider

56626.0

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

OCTYL 2-FUROATE

Structure

Physicochemical Descriptors

Cross References