EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	ZHC772U9S3
EPA CompTox	DTXSID00976059

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

ZHC772U9S3

EPA CompTox

DTXSID00976059


InChI Key	DALSNPRWUFOYDT-UHFFFAOYSA-N
Smiles	ClC=1C=CC=CC1C(C=2C=CC(=CC2)C=3C=CC=CC3)N4C=NC=C4
InChI	InChI=1/C22H17ClN2/c23-21-9-5-4-8-20(21)22(25-15-14-24-16-25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,22H

InChI Key

DALSNPRWUFOYDT-UHFFFAOYSA-N

Smiles

ClC=1C=CC=CC1C(C=2C=CC(=CC2)C=3C=CC=CC3)N4C=NC=C4

InChI

InChI=1/C22H17ClN2/c23-21-9-5-4-8-20(21)22(25-15-14-24-16-25)19-12-10-18(11-13-19)17-6-2-1-3-7-17/h1-16,22H

Property Name	Value
Molecular Formula	C22H17ClN2
Molecular Weight	344.11
AlogP	5.84
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	17.82
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C22H17ClN2

Molecular Weight

344.11

AlogP

5.84

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

17.82

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	60628-98-0
NORMAN SUSDAT
FDA SRS	ZHC772U9S3
PubChem	71742

Resources

Reference

CAS NUMBER

60628-98-0

NORMAN SUSDAT

FDA SRS

ZHC772U9S3

PubChem

71742

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

LOMBAZOLE

Structure

Physicochemical Descriptors

Cross References