EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DA8HTW3SB7
EPA CompTox	DTXSID90232257

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DA8HTW3SB7

EPA CompTox

DTXSID90232257


InChI Key	MCWLCBLXRSXGTF-UHFFFAOYSA-N
Smiles	Cc1ccc(cc1)C(=O)CCCC(=O)O
InChI	InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)

InChI Key

MCWLCBLXRSXGTF-UHFFFAOYSA-N

Smiles

Cc1ccc(cc1)C(=O)CCCC(=O)O

InChI

InChI=1S/C12H14O3/c1-9-5-7-10(8-6-9)11(13)3-2-4-12(14)15/h5-8H,2-4H2,1H3,(H,14,15)

Property Name	Value
Molecular Formula	C12H14O3
Molecular Weight	206.09
AlogP	2.43
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	54.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H14O3

Molecular Weight

206.09

AlogP

2.43

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

54.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	833-85-2
NORMAN SUSDAT
FDA SRS	DA8HTW3SB7
PubChem	70032
ChemSpider	63222.0

Resources

Reference

CAS NUMBER

833-85-2

NORMAN SUSDAT

FDA SRS

DA8HTW3SB7

PubChem

70032

ChemSpider

63222.0

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-P-TOLUOYLBUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References