EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MAA2N1HWX6
EPA CompTox	DTXSID4061624

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MAA2N1HWX6

EPA CompTox

DTXSID4061624


InChI Key	DPUVPRWTWNQSOS-UHFFFAOYSA-N
Smiles	Clc1cc2c(Nc3c(S2)cccc3)cc1
InChI	InChI=1S/C12H8ClNS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H

InChI Key

DPUVPRWTWNQSOS-UHFFFAOYSA-N

Smiles

Clc1cc2c(Nc3c(S2)cccc3)cc1

InChI

InChI=1S/C12H8ClNS/c13-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)14-10/h1-7,14H

Property Name	Value
Molecular Formula	C12H8Cl1N1S1
Molecular Weight	233.01
AlogP	4.55
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Polar Surface Area	12.03
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H8Cl1N1S1

Molecular Weight

233.01

AlogP

4.55

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Polar Surface Area

12.03

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	1207-99-4
NORMAN SUSDAT
FDA SRS	MAA2N1HWX6
PubChem	71017
ChemSpider	64177.0

Resources

Reference

CAS NUMBER

1207-99-4

NORMAN SUSDAT

FDA SRS

MAA2N1HWX6

PubChem

71017

ChemSpider

64177.0

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

10H-PHENOTHIAZINE, 3-CHLORO-

Structure

Physicochemical Descriptors

Cross References