EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8066218

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8066218


InChI Key	HHLFUASWQJDOFC-UHFFFAOYSA-N
Smiles	Clc4cc(N=Nc1c3ccccc3nc1c2ccccc2)c(Cl)cc4Cl
InChI	InChI=1/C20H12Cl3N3/c21-14-10-16(23)18(11-15(14)22)25-26-20-13-8-4-5-9-17(13)24-19(20)12-6-2-1-3-7-12/h1-11,24H

InChI Key

HHLFUASWQJDOFC-UHFFFAOYSA-N

Smiles

Clc4cc(N=Nc1c3ccccc3nc1c2ccccc2)c(Cl)cc4Cl

InChI

InChI=1/C20H12Cl3N3/c21-14-10-16(23)18(11-15(14)22)25-26-20-13-8-4-5-9-17(13)24-19(20)12-6-2-1-3-7-12/h1-11,24H

Property Name	Value
Molecular Weight	399.01
AlogP	8.21
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	40.51
Heavy Atoms	26.0

Property Name

Value

Molecular Weight

399.01

AlogP

8.21

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

40.51

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	17601-86-4
NORMAN SUSDAT
PubChem	87172

Resources

Reference

CAS NUMBER

17601-86-4

NORMAN SUSDAT

PubChem

87172

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...

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Last update: Monday, 3 November 2025

1H-INDOLE, 2-PHENYL-3-[(2,4,5-TRICHLOROPHENYL)AZO]-

Structure

Physicochemical Descriptors

Cross References