EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2B96L4MEQ7
EPA CompTox	DTXSID2071524

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2B96L4MEQ7

EPA CompTox

DTXSID2071524


InChI Key	FAWDYLYVVKBRJB-UHFFFAOYSA-N
Smiles	Clc1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1
InChI	InChI=1S/C20H15ClN4/c21-14-11-12-17-18(13-14)25-20(23-16-9-5-2-6-10-16)19(24-17)22-15-7-3-1-4-8-15/h1-13H,(H,22,24)(H,23,25)

InChI Key

FAWDYLYVVKBRJB-UHFFFAOYSA-N

Smiles

Clc1ccc2nc(Nc3ccccc3)c(Nc3ccccc3)nc2c1

InChI

InChI=1S/C20H15ClN4/c21-14-11-12-17-18(13-14)25-20(23-16-9-5-2-6-10-16)19(24-17)22-15-7-3-1-4-8-15/h1-13H,(H,22,24)(H,23,25)

Property Name	Value
Molecular Formula	C20H15Cl1N4
Molecular Weight	346.1
AlogP	5.77
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	49.84
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H15Cl1N4

Molecular Weight

346.1

AlogP

5.77

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

49.84

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	68413-85-4
NORMAN SUSDAT
FDA SRS	2B96L4MEQ7
PubChem	110226
ChemSpider	98971.0

Resources

Reference

CAS NUMBER

68413-85-4

NORMAN SUSDAT

FDA SRS

2B96L4MEQ7

PubChem

110226

ChemSpider

98971.0

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...

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Last update: Monday, 3 November 2025

2,3-QUINOXALINEDIAMINE, 6-CHLORO-N,N'-DIPHENYL-

Structure

Physicochemical Descriptors

Cross References