EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D901VJ3P4X
EPA CompTox	DTXSID2068135

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D901VJ3P4X

EPA CompTox

DTXSID2068135


InChI Key	JMKUTMOIKCXELD-UHFFFAOYSA-N
Smiles	CC(=C)C1=CN=CC=N1
InChI	InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

InChI Key

JMKUTMOIKCXELD-UHFFFAOYSA-N

Smiles

CC(=C)C1=CN=CC=N1

InChI

InChI=1S/C7H8N2/c1-6(2)7-5-8-3-4-9-7/h3-5H,1H2,2H3

Property Name	Value
Molecular Formula	C7H8N2
Molecular Weight	120.07
AlogP	1.51
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	25.78
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H8N2

Molecular Weight

120.07

AlogP

1.51

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

25.78

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	38713-41-6
NORMAN SUSDAT
FDA SRS	D901VJ3P4X
PubChem	62897
ChemSpider	56622.0

Resources

Reference

CAS NUMBER

38713-41-6

NORMAN SUSDAT

FDA SRS

D901VJ3P4X

PubChem

62897

ChemSpider

56622.0

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

PYRAZINE, (1-METHYLETHENYL)-

Structure

Physicochemical Descriptors

Cross References