EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6985IP0T80
EPA CompTox	DTXSID2059069

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6985IP0T80

EPA CompTox

DTXSID2059069


InChI Key	PCNDJXKNXGMECE-UHFFFAOYSA-N
Smiles	C1=CC2=NC3=CC=CC=C3N=C2C=C1
InChI	InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

InChI Key

PCNDJXKNXGMECE-UHFFFAOYSA-N

Smiles

C1=CC2=NC3=CC=CC=C3N=C2C=C1

InChI

InChI=1S/C12H8N2/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10/h1-8H

Property Name	Value
Molecular Formula	C12H8N2
Molecular Weight	180.07
AlogP	2.78
Hydrogen Bond Acceptor	2.0
Polar Surface Area	25.78
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H8N2

Molecular Weight

180.07

AlogP

2.78

Hydrogen Bond Acceptor

2.0

Polar Surface Area

25.78

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	92-82-0
NORMAN SUSDAT
FDA SRS	6985IP0T80
PubChem	4757
ChemSpider	4593.0

Resources

Reference

CAS NUMBER

92-82-0

NORMAN SUSDAT

FDA SRS

6985IP0T80

PubChem

4757

ChemSpider

4593.0

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

PHENAZINE

Structure

Physicochemical Descriptors

Cross References