EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00385001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00385001


InChI Key	YLXSMYHGUVJZLR-UHFFFAOYSA-N
Smiles	CC1=CC=CC=C1SC2=CC=CC=C2C(=O)O
InChI	InChI=1S/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)

InChI Key

YLXSMYHGUVJZLR-UHFFFAOYSA-N

Smiles

CC1=CC=CC=C1SC2=CC=CC=C2C(=O)O

InChI

InChI=1S/C14H12O2S/c1-10-6-2-4-8-12(10)17-13-9-5-3-7-11(13)14(15)16/h2-9H,1H3,(H,15,16)

Property Name	Value
Molecular Formula	C14H12O2S1
Molecular Weight	244.06
AlogP	3.84
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O2S1

Molecular Weight

244.06

AlogP

3.84

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	87548-96-7
NORMAN SUSDAT
PubChem	2824879
ChemSpider	2103054.0

Resources

Reference

CAS NUMBER

87548-96-7

NORMAN SUSDAT

PubChem

2824879

ChemSpider

2103054.0

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, 2-[(2-METHYLPHENYL)THIO]-

Structure

Physicochemical Descriptors

Cross References