EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	68CGQ2L75V
EPA CompTox	DTXSID30206775

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

68CGQ2L75V

EPA CompTox

DTXSID30206775


InChI Key	YWNXHTNWOQHFRL-UHFFFAOYSA-N
Smiles	Nc1ccccc1c1nc2c([nH]1)cccc2
InChI	InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)

InChI Key

YWNXHTNWOQHFRL-UHFFFAOYSA-N

Smiles

Nc1ccccc1c1nc2c([nH]1)cccc2

InChI

InChI=1S/C13H11N3/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2,(H,15,16)

Property Name	Value
Molecular Formula	C13H11N3
Molecular Weight	209.1
AlogP	2.81
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	54.7
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H11N3

Molecular Weight

209.1

AlogP

2.81

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

54.7

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5805-39-0
NORMAN SUSDAT
FDA SRS	68CGQ2L75V
PubChem	79869
ChemSpider	72160.0

Resources

Reference

CAS NUMBER

5805-39-0

NORMAN SUSDAT

FDA SRS

68CGQ2L75V

PubChem

79869

ChemSpider

72160.0

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-(1H-BENZIMIDAZOL-2-YL)ANILINE

Structure

Physicochemical Descriptors

Cross References