EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8VQ67XR7XY
EPA CompTox	DTXSID30217200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8VQ67XR7XY

EPA CompTox

DTXSID30217200


InChI Key	XHLKOHSAWQPOFO-UHFFFAOYSA-N
Smiles	C1=CC=C(C=C1)C2=CN=CN2
InChI	InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

InChI Key

XHLKOHSAWQPOFO-UHFFFAOYSA-N

Smiles

C1=CC=C(C=C1)C2=CN=CN2

InChI

InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)

Property Name	Value
Molecular Formula	C9H8N2
Molecular Weight	144.07
AlogP	2.08
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	28.68
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C9H8N2

Molecular Weight

144.07

AlogP

2.08

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

28.68

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	670-95-1
NORMAN SUSDAT
FDA SRS	8VQ67XR7XY
PubChem	69590
ChemSpider	62794.0

Resources

Reference

CAS NUMBER

670-95-1

NORMAN SUSDAT

FDA SRS

8VQ67XR7XY

PubChem

69590

ChemSpider

62794.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4(5)-PHENYLIMIDAZOLE

Structure

Physicochemical Descriptors

Cross References