EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U96R9SEE6Z
EPA CompTox	DTXSID90185996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U96R9SEE6Z

EPA CompTox

DTXSID90185996


InChI Key	ZDMAOBNCIJTNCB-UHFFFAOYSA-N
Smiles	Clc1nc(nc(Cl)n1)c1ccc2ccc3cccc4c3c2c1cc4
InChI	InChI=1S/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

InChI Key

ZDMAOBNCIJTNCB-UHFFFAOYSA-N

Smiles

Clc1nc(nc(Cl)n1)c1ccc2ccc3cccc4c3c2c1cc4

InChI

InChI=1S/C19H9Cl2N3/c20-18-22-17(23-19(21)24-18)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H

Property Name	Value
Molecular Formula	C19H9Cl2N3
Molecular Weight	349.02
AlogP	5.74
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	38.67
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C19H9Cl2N3

Molecular Weight

349.02

AlogP

5.74

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

38.67

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	3224-36-0
NORMAN SUSDAT
FDA SRS	U96R9SEE6Z
PubChem	76698
ChemSpider	69158.0

Resources

Reference

CAS NUMBER

3224-36-0

NORMAN SUSDAT

FDA SRS

U96R9SEE6Z

PubChem

76698

ChemSpider

69158.0

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

2,4-DICHLORO-6-PYREN-1-YL-1,3,5-TRIAZINE

Structure

Physicochemical Descriptors

Cross References