EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0195831F8E
EPA CompTox	DTXSID6065052

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0195831F8E

EPA CompTox

DTXSID6065052


InChI Key	YZJCDVRXBOPXSQ-UHFFFAOYSA-N
Smiles	CCCCC(=O)OCc1ccccc1
InChI	InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

InChI Key

YZJCDVRXBOPXSQ-UHFFFAOYSA-N

Smiles

CCCCC(=O)OCc1ccccc1

InChI

InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3

Property Name	Value
Molecular Formula	C12H16O2
Molecular Weight	192.12
AlogP	2.92
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H16O2

Molecular Weight

192.12

AlogP

2.92

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10361-39-4
NORMAN SUSDAT
FDA SRS	0195831F8E
PubChem	82584
ChemSpider	74527.0

Resources

Reference

CAS NUMBER

10361-39-4

NORMAN SUSDAT

FDA SRS

0195831F8E

PubChem

82584

ChemSpider

74527.0

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, PHENYLMETHYL ESTER

Structure

Physicochemical Descriptors

Cross References