EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	2X02101HVF
EPA CompTox	DTXSID2020137

Keyword(s):

Plastic additives ; Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

2X02101HVF

EPA CompTox

DTXSID2020137


InChI Key	HFACYLZERDEVSX-UHFFFAOYSA-N
Smiles	NC1=CC=C(C=C1)C1=CC=C(N)C=C1
InChI	InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

InChI Key

HFACYLZERDEVSX-UHFFFAOYSA-N

Smiles

NC1=CC=C(C=C1)C1=CC=C(N)C=C1

InChI

InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.04
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.04

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	92-87-5
NORMAN SUSDAT
FDA SRS	2X02101HVF
PubChem	7111
ChemSpider	6844.0

Resources

Reference

CAS NUMBER

92-87-5

NORMAN SUSDAT

FDA SRS

2X02101HVF

PubChem

7111

ChemSpider

6844.0

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

BENZIDINE

Structure

Physicochemical Descriptors

Cross References