EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8528917KSG
EPA CompTox	DTXSID60202927

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8528917KSG

EPA CompTox

DTXSID60202927


InChI Key	OKFJJLRWQHMYCM-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCCCc1ccccc1
InChI	InChI=1S/C14H20O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3

InChI Key

OKFJJLRWQHMYCM-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCCCc1ccccc1

InChI

InChI=1S/C14H20O2/c1-2-3-11-14(15)16-12-7-10-13-8-5-4-6-9-13/h4-6,8-9H,2-3,7,10-12H2,1H3

Property Name	Value
Molecular Formula	C14H20O2
Molecular Weight	220.15
AlogP	3.35
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H20O2

Molecular Weight

220.15

AlogP

3.35

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5451-88-7
NORMAN SUSDAT
FDA SRS	8528917KSG
PubChem	79546
ChemSpider	71854.0

Resources

Reference

CAS NUMBER

5451-88-7

NORMAN SUSDAT

FDA SRS

8528917KSG

PubChem

79546

ChemSpider

71854.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

3-PHENYLPROPYL VALERATE

Structure

Physicochemical Descriptors

Cross References