EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	O23M27FP1T
EPA CompTox	DTXSID8043860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

O23M27FP1T

EPA CompTox

DTXSID8043860


InChI Key	QYIMZXITLDTULQ-UHFFFAOYSA-N
Smiles	Cc1c(ccc(N)c1)c1c(C)cc(N)cc1
InChI	InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3

InChI Key

QYIMZXITLDTULQ-UHFFFAOYSA-N

Smiles

Cc1c(ccc(N)c1)c1c(C)cc(N)cc1

InChI

InChI=1S/C14H16N2/c1-9-7-11(15)3-5-13(9)14-6-4-12(16)8-10(14)2/h3-8H,15-16H2,1-2H3

Property Name	Value
Molecular Formula	C14H16N2
Molecular Weight	212.13
AlogP	3.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	52.04
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H16N2

Molecular Weight

212.13

AlogP

3.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

52.04

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	84-67-3
NORMAN SUSDAT
FDA SRS	O23M27FP1T
PubChem	66537
ChemSpider	59908.0

Resources

Reference

CAS NUMBER

84-67-3

NORMAN SUSDAT

FDA SRS

O23M27FP1T

PubChem

66537

ChemSpider

59908.0

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

2,2'-DIMETHYLBENZIDINE

Structure

Physicochemical Descriptors

Cross References