EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1B9Z4634CD
EPA CompTox	DTXSID10891466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1B9Z4634CD

EPA CompTox

DTXSID10891466


InChI Key	DCASRSISIKYPDD-UHFFFAOYSA-N
Smiles	C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O
InChI	InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)

InChI Key

DCASRSISIKYPDD-UHFFFAOYSA-N

Smiles

C1CN(CC2=C1SC=C2)C(C3=CC=CC=C3Cl)C(=O)O

InChI

InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)

Property Name	Value
Molecular Formula	C15H14Cl1N1O2S1
Molecular Weight	307.04
AlogP	3.59
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	40.54
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H14Cl1N1O2S1

Molecular Weight

307.04

AlogP

3.59

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

40.54

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	144457-28-3
NORMAN SUSDAT
FDA SRS	1B9Z4634CD
PubChem	4129546
ChemSpider	3342490.0

Resources

Reference

CAS NUMBER

144457-28-3

NORMAN SUSDAT

FDA SRS

1B9Z4634CD

PubChem

4129546

ChemSpider

3342490.0

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

CLOPIDOGREL CARBOXYLIC ACID

Structure

Physicochemical Descriptors

Cross References