EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	876R49VV2H
EPA CompTox	DTXSID30156029

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

876R49VV2H

EPA CompTox

DTXSID30156029


InChI Key	WPNAGQJVWAFQJV-UHFFFAOYSA-N
Smiles	[O-]C(=O)CSc1c2c(Cl)cccc2ccc1
InChI	InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)

InChI Key

WPNAGQJVWAFQJV-UHFFFAOYSA-N

Smiles

[O-]C(=O)CSc1c2c(Cl)cccc2ccc1

InChI

InChI=1S/C12H9ClO2S/c13-9-5-1-3-8-4-2-6-10(12(8)9)16-7-11(14)15/h1-6H,7H2,(H,14,15)

Property Name	Value
Molecular Formula	C12H9Cl1O2S1
Molecular Weight	252.0
AlogP	3.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H9Cl1O2S1

Molecular Weight

252.0

AlogP

3.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	129-94-2
NORMAN SUSDAT
FDA SRS	876R49VV2H
PubChem	67219
ChemSpider	60555.0

Resources

Reference

CAS NUMBER

129-94-2

NORMAN SUSDAT

FDA SRS

876R49VV2H

PubChem

67219

ChemSpider

60555.0

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

(8-CHLORO-1-NAPHTHYLTHIO)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References