EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID70218150

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID70218150


InChI Key	NNWJPEOZCGYCLF-UHFFFAOYSA-N
Smiles	Cl.O=C(O)C=1N=C(N(N1)C2=CC=C(Cl)C=C2C(=O)C=3C=CC=CC3Cl)CN4CCOCC4
InChI	InChI=1/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H

InChI Key

NNWJPEOZCGYCLF-UHFFFAOYSA-N

Smiles

Cl.O=C(O)C=1N=C(N(N1)C2=CC=C(Cl)C=C2C(=O)C=3C=CC=CC3Cl)CN4CCOCC4

InChI

InChI=1/C21H18Cl2N4O4.ClH/c22-13-5-6-17(15(11-13)19(28)14-3-1-2-4-16(14)23)27-18(24-20(25-27)21(29)30)12-26-7-9-31-10-8-26;/h1-6,11H,7-10,12H2,(H,29,30);1H

Property Name	Value
Molecular Formula	C21H18Cl2N4O4
Molecular Weight	496.05
AlogP	3.76
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	97.55
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C21H18Cl2N4O4

Molecular Weight

496.05

AlogP

3.76

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

97.55

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	67935-96-0
NORMAN SUSDAT
PubChem	6455654

Resources

Reference

CAS NUMBER

67935-96-0

NORMAN SUSDAT

PubChem

6455654

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

1-[4-CHLORO-2-(2-CHLOROBENZOYL)PHENYL]-5-(MORPHOLINOMETHYL)-1H-1,2,4-TRIAZOLE-3-CARBOXYLIC ACID MONOHYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References