EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5V6JMQ38AM
EPA CompTox	DTXSID4065604

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5V6JMQ38AM

EPA CompTox

DTXSID4065604


InChI Key	FBHPRUXJQNWTEW-UHFFFAOYSA-N
Smiles	Cc1nccn1Cc1ccccc1
InChI	InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

InChI Key

FBHPRUXJQNWTEW-UHFFFAOYSA-N

Smiles

Cc1nccn1Cc1ccccc1

InChI

InChI=1S/C11H12N2/c1-10-12-7-8-13(10)9-11-5-3-2-4-6-11/h2-8H,9H2,1H3

Property Name	Value
Molecular Formula	C11H12N2
Molecular Weight	172.1
AlogP	2.24
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C11H12N2

Molecular Weight

172.1

AlogP

2.24

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	13750-62-4
NORMAN SUSDAT
FDA SRS	5V6JMQ38AM
PubChem	83699
ChemSpider	75522.0

Resources

Reference

CAS NUMBER

13750-62-4

NORMAN SUSDAT

FDA SRS

5V6JMQ38AM

PubChem

83699

ChemSpider

75522.0

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-IMIDAZOLE, 2-METHYL-1-(PHENYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References