EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8KBJ13E9P2
EPA CompTox	DTXSID8067993

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8KBJ13E9P2

EPA CompTox

DTXSID8067993


InChI Key	HRYAVTBTUKVHBU-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCc1occc1
InChI	InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

InChI Key

HRYAVTBTUKVHBU-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCc1occc1

InChI

InChI=1S/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

Property Name	Value
Molecular Formula	C10H14O3
Molecular Weight	182.09
AlogP	2.51
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	39.44
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H14O3

Molecular Weight

182.09

AlogP

2.51

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

39.44

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	36701-01-6
NORMAN SUSDAT
FDA SRS	8KBJ13E9P2
PubChem	61955
ChemSpider	55812.0

Resources

Reference

CAS NUMBER

36701-01-6

NORMAN SUSDAT

FDA SRS

8KBJ13E9P2

PubChem

61955

ChemSpider

55812.0

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, 2-FURANYLMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References