EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZXI2952JET
EPA CompTox	DTXSID9064712

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZXI2952JET

EPA CompTox

DTXSID9064712


InChI Key	PDGPIBIURNPBSE-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCCc1ccccc1
InChI	InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

InChI Key

PDGPIBIURNPBSE-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCCc1ccccc1

InChI

InChI=1S/C13H18O2/c1-2-3-9-13(14)15-11-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3

Property Name	Value
Molecular Formula	C13H18O2
Molecular Weight	206.13
AlogP	2.96
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H18O2

Molecular Weight

206.13

AlogP

2.96

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	7460-74-4
NORMAN SUSDAT
FDA SRS	ZXI2952JET
PubChem	81964
ChemSpider	73969.0

Resources

Reference

CAS NUMBER

7460-74-4

NORMAN SUSDAT

FDA SRS

ZXI2952JET

PubChem

81964

ChemSpider

73969.0

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-PHENYLETHYL ESTER

Structure

Physicochemical Descriptors

Cross References