EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W6ZSB248DV
EPA CompTox	DTXSID9027996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W6ZSB248DV

EPA CompTox

DTXSID9027996


InChI Key	LWUBFVLHBIOKSA-UHFFFAOYSA-N
Smiles	ClC(=O)SCC1=CC=CC=C1
InChI	InChI=1S/C8H7ClOS/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2

InChI Key

LWUBFVLHBIOKSA-UHFFFAOYSA-N

Smiles

ClC(=O)SCC1=CC=CC=C1

InChI

InChI=1S/C8H7ClOS/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2

Property Name	Value
Molecular Formula	C8H7Cl1O1S1
Molecular Weight	185.99
AlogP	3.28
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Cl1O1S1

Molecular Weight

185.99

AlogP

3.28

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	37734-45-5
NORMAN SUSDAT
FDA SRS	W6ZSB248DV
PubChem	162273
ChemSpider	142499.0

Resources

Reference

CAS NUMBER

37734-45-5

NORMAN SUSDAT

FDA SRS

W6ZSB248DV

PubChem

162273

ChemSpider

142499.0

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

CARBONOCHLORIDOTHIOIC ACID, S-(PHENYLMETHYL) ESTER

Structure

Physicochemical Descriptors

Cross References