EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7QP4538G5R
EPA CompTox	DTXSID8066638

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7QP4538G5R

EPA CompTox

DTXSID8066638


InChI Key	JFKUBRAOUZEZSL-UHFFFAOYSA-N
Smiles	CCCCc1ccc(cc1)C(=O)[O-]
InChI	InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

InChI Key

JFKUBRAOUZEZSL-UHFFFAOYSA-N

Smiles

CCCCc1ccc(cc1)C(=O)[O-]

InChI

InChI=1S/C11H14O2/c1-2-3-4-9-5-7-10(8-6-9)11(12)13/h5-8H,2-4H2,1H3,(H,12,13)

Property Name	Value
Molecular Formula	C11H14O2
Molecular Weight	178.1
AlogP	2.73
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H14O2

Molecular Weight

178.1

AlogP

2.73

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	20651-71-2
NORMAN SUSDAT
FDA SRS	7QP4538G5R
PubChem	88631
ChemSpider	79969.0

Resources

Reference

CAS NUMBER

20651-71-2

NORMAN SUSDAT

FDA SRS

7QP4538G5R

PubChem

88631

ChemSpider

79969.0

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

BENZOIC ACID, 4-BUTYL-

Structure

Physicochemical Descriptors

Cross References