EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40233991

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40233991


InChI Key	PGXALMVNIRPELS-UHFFFAOYSA-N
Smiles	FC1=CC=C(C=C1)CN2C(Cl)=NC=3C=CC=CC32
InChI	InChI=1/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2

InChI Key

PGXALMVNIRPELS-UHFFFAOYSA-N

Smiles

FC1=CC=C(C=C1)CN2C(Cl)=NC=3C=CC=CC32

InChI

InChI=1/C14H10ClFN2/c15-14-17-12-3-1-2-4-13(12)18(14)9-10-5-7-11(16)8-6-10/h1-8H,9H2

Property Name	Value
Molecular Formula	C14H10ClFN2
Molecular Weight	260.05
AlogP	3.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.82
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H10ClFN2

Molecular Weight

260.05

AlogP

3.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.82

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	84946-20-3
NORMAN SUSDAT
PubChem	3020241

Resources

Reference

CAS NUMBER

84946-20-3

NORMAN SUSDAT

PubChem

3020241

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-CHLORO-1-[(4-FLUOROPHENYL)METHYL]-1H-BENZIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References