EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	007X4XXS71
EPA CompTox	DTXSID7025895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

007X4XXS71

EPA CompTox

DTXSID7025895


InChI Key	ATGUVEKSASEFFO-UHFFFAOYSA-N
Smiles	Nc1ccc(Nc2ccccc2)cc1
InChI	InChI=1S/C12H12N2/c13-10-6-8-12(9-7-10)14-11-4-2-1-3-5-11/h1-9,14H,13H2

InChI Key

ATGUVEKSASEFFO-UHFFFAOYSA-N

Smiles

Nc1ccc(Nc2ccccc2)cc1

InChI

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

Property Name	Value
Molecular Formula	C12H12N2
Molecular Weight	184.1
AlogP	3.01
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	38.05
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H12N2

Molecular Weight

184.1

AlogP

3.01

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

38.05

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	101-54-2
NORMAN SUSDAT
FDA SRS	007X4XXS71
PubChem	7564
ChemSpider	7283.0

Resources

Reference

CAS NUMBER

101-54-2

NORMAN SUSDAT

FDA SRS

007X4XXS71

PubChem

7564

ChemSpider

7283.0

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

N-PHENYL-1,4-BENZENEDIAMINE

Structure

Physicochemical Descriptors

Cross References