EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	595CFD21KA
EPA CompTox	DTXSID50164469

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

595CFD21KA

EPA CompTox

DTXSID50164469


InChI Key	SHKWSBAVRQZYLE-UHFFFAOYSA-N
Smiles	OC(=O)CCCC(=O)c1ccccc1
InChI	InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

InChI Key

SHKWSBAVRQZYLE-UHFFFAOYSA-N

Smiles

OC(=O)CCCC(=O)c1ccccc1

InChI

InChI=1S/C11H12O3/c12-10(7-4-8-11(13)14)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,13,14)

Property Name	Value
Molecular Formula	C11H12O3
Molecular Weight	192.08
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	54.37
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H12O3

Molecular Weight

192.08

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

54.37

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1501-05-9
NORMAN SUSDAT
FDA SRS	595CFD21KA
PubChem	73914
ChemSpider	66547.0

Resources

Reference

CAS NUMBER

1501-05-9

NORMAN SUSDAT

FDA SRS

595CFD21KA

PubChem

73914

ChemSpider

66547.0

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

4-BENZOYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References