EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M6Y3FS79AQ
EPA CompTox	DTXSID30185339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M6Y3FS79AQ

EPA CompTox

DTXSID30185339


InChI Key	XLXCHZCQTCBUOX-UHFFFAOYSA-N
Smiles	C=CCn1ccnc1
InChI	InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2

InChI Key

XLXCHZCQTCBUOX-UHFFFAOYSA-N

Smiles

C=CCn1ccnc1

InChI

InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2

Property Name	Value
Molecular Formula	C6H8N2
Molecular Weight	108.07
AlogP	1.07
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	17.82
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C6H8N2

Molecular Weight

108.07

AlogP

1.07

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

17.82

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	31410-01-2
NORMAN SUSDAT
FDA SRS	M6Y3FS79AQ
PubChem	35794
ChemSpider	32925.0

Resources

Reference

CAS NUMBER

31410-01-2

NORMAN SUSDAT

FDA SRS

M6Y3FS79AQ

PubChem

35794

ChemSpider

32925.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-ALLYL-1H-IMIDAZOLE

Structure

Physicochemical Descriptors

Cross References