EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LTA3L2D8HG
EPA CompTox	DTXSID10215148

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LTA3L2D8HG

EPA CompTox

DTXSID10215148


InChI Key	DWKLDMUHZDDXTN-UHFFFAOYSA-N
Smiles	Clc1c(Nc2ccccc2)c(=O)c2=c([nH]c3c(s2)cccc3)c1=O
InChI	InChI=1S/C18H11ClN2O2S/c19-13-14(20-10-6-2-1-3-7-10)17(23)18-15(16(13)22)21-11-8-4-5-9-12(11)24-18/h1-9,20-21H

InChI Key

DWKLDMUHZDDXTN-UHFFFAOYSA-N

Smiles

Clc1c(Nc2ccccc2)c(=O)c2=c([nH]c3c(s2)cccc3)c1=O

InChI

InChI=1S/C18H11ClN2O2S/c19-13-14(20-10-6-2-1-3-7-10)17(23)18-15(16(13)22)21-11-8-4-5-9-12(11)24-18/h1-9,20-21H

Property Name	Value
Molecular Formula	C18H11Cl1N2O2S1
Molecular Weight	354.02
AlogP	4.07
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	61.96
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C18H11Cl1N2O2S1

Molecular Weight

354.02

AlogP

4.07

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

61.96

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	6486-67-5
NORMAN SUSDAT
FDA SRS	LTA3L2D8HG
PubChem	80979
ChemSpider	73064.0

Resources

Reference

CAS NUMBER

6486-67-5

NORMAN SUSDAT

FDA SRS

LTA3L2D8HG

PubChem

80979

ChemSpider

73064.0

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

3-ANILINO-2-CHLORO-1H-PHENOTHIAZINE-1,4(10H)-DIONE

Structure

Physicochemical Descriptors

Cross References