EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Z8PP2ATW5R
EPA CompTox	DTXSID8062652

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Z8PP2ATW5R

EPA CompTox

DTXSID8062652


InChI Key	WOUUWYXDNDKIGX-UHFFFAOYSA-N
Smiles	CCn1c(C)nc2cc(Cl)ccc12
InChI	InChI=1S/C10H11ClN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3

InChI Key

WOUUWYXDNDKIGX-UHFFFAOYSA-N

Smiles

CCn1c(C)nc2cc(Cl)ccc12

InChI

InChI=1S/C10H11ClN2/c1-3-13-7(2)12-9-6-8(11)4-5-10(9)13/h4-6H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H11Cl1N2
Molecular Weight	194.06
AlogP	3.02
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	17.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11Cl1N2

Molecular Weight

194.06

AlogP

3.02

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

17.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	2818-76-0
NORMAN SUSDAT
FDA SRS	Z8PP2ATW5R
PubChem	76064
ChemSpider	25249.0

Resources

Reference

CAS NUMBER

2818-76-0

NORMAN SUSDAT

FDA SRS

Z8PP2ATW5R

PubChem

76064

ChemSpider

25249.0

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

1H-BENZIMIDAZOLE, 5-CHLORO-1-ETHYL-2-METHYL-

Structure

Physicochemical Descriptors

Cross References