EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0YHF6E6NLS
EPA CompTox	DTXSID8023050

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0YHF6E6NLS

EPA CompTox

DTXSID8023050


InChI Key	JIEKMACRVQTPRC-UHFFFAOYSA-N
Smiles	OC(=O)Cc1c(nc(s1)c1ccccc1)c1ccc(Cl)cc1
InChI	InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

InChI Key

JIEKMACRVQTPRC-UHFFFAOYSA-N

Smiles

OC(=O)Cc1c(nc(s1)c1ccccc1)c1ccc(Cl)cc1

InChI

InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

Property Name	Value
Molecular Formula	C17H12Cl1N1O2S1
Molecular Weight	329.03
AlogP	4.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	50.19
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H12Cl1N1O2S1

Molecular Weight

329.03

AlogP

4.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

50.19

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	18046-21-4
NORMAN SUSDAT
FDA SRS	0YHF6E6NLS
PubChem	28871
ChemSpider	26854.0

Resources

Reference

CAS NUMBER

18046-21-4

NORMAN SUSDAT

FDA SRS

0YHF6E6NLS

PubChem

28871

ChemSpider

26854.0

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

FENTIAZAC

Structure

Physicochemical Descriptors

Cross References