EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AZ4ERD9CXD
EPA CompTox	DTXSID30210458

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AZ4ERD9CXD

EPA CompTox

DTXSID30210458


InChI Key	RFXJLECGYGFJCI-UHFFFAOYSA-N
Smiles	CC(C)Cc1ncc[nH]1
InChI	InChI=1S/C7H12N2/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)

InChI Key

RFXJLECGYGFJCI-UHFFFAOYSA-N

Smiles

CC(C)Cc1ncc[nH]1

InChI

InChI=1S/C7H12N2/c1-6(2)5-7-8-3-4-9-7/h3-4,6H,5H2,1-2H3,(H,8,9)

Property Name	Value
Molecular Formula	C7H12N2
Molecular Weight	124.1
AlogP	1.61
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	28.68
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H12N2

Molecular Weight

124.1

AlogP

1.61

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

28.68

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	61491-92-7
NORMAN SUSDAT
FDA SRS	AZ4ERD9CXD
PubChem	109093
ChemSpider	98101.0

Resources

Reference

CAS NUMBER

61491-92-7

NORMAN SUSDAT

FDA SRS

AZ4ERD9CXD

PubChem

109093

ChemSpider

98101.0

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-(2-METHYLPROPYL)-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References