EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070487

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070487


InChI Key	XOVPZXXZORJJCG-UHFFFAOYSA-N
Smiles	CCc1cnc(cc1)c1nc2c([nH]1)cccc2
InChI	InChI=1S/C14H13N3/c1-2-10-7-8-13(15-9-10)14-16-11-5-3-4-6-12(11)17-14/h3-9H,2H2,1H3,(H,16,17)

InChI Key

XOVPZXXZORJJCG-UHFFFAOYSA-N

Smiles

CCc1cnc(cc1)c1nc2c([nH]1)cccc2

InChI

InChI=1S/C14H13N3/c1-2-10-7-8-13(15-9-10)14-16-11-5-3-4-6-12(11)17-14/h3-9H,2H2,1H3,(H,16,17)

Property Name	Value
Molecular Formula	C14H13N3
Molecular Weight	223.11
AlogP	3.19
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	41.57
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H13N3

Molecular Weight

223.11

AlogP

3.19

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

41.57

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	67273-43-2
NORMAN SUSDAT
PubChem	49746
ChemSpider	45133.0

Resources

Reference

CAS NUMBER

67273-43-2

NORMAN SUSDAT

PubChem

49746

ChemSpider

45133.0

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

1H-BENZIMIDAZOLE, 2-(5-ETHYL-2-PYRIDINYL)-

Structure

Physicochemical Descriptors

Cross References