EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CYG8BVG45T
EPA CompTox	DTXSID2059302

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CYG8BVG45T

EPA CompTox

DTXSID2059302


InChI Key	QBAKBJNOARBSGP-UHFFFAOYSA-N
Smiles	C(CN=Cc1ccccc1)N=Cc1ccccc1
InChI	InChI=1S/C16H16N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13-,18-14+

InChI Key

QBAKBJNOARBSGP-UHFFFAOYSA-N

Smiles

C(CN=Cc1ccccc1)N=Cc1ccccc1

InChI

InChI=1S/C16H16N2/c1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h1-10,13-14H,11-12H2/b17-13-,18-14+

Property Name	Value
Molecular Formula	C16H16N2
Molecular Weight	236.13
AlogP	3.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	24.72
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H16N2

Molecular Weight

236.13

AlogP

3.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

24.72

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	104-71-2
NORMAN SUSDAT
FDA SRS	CYG8BVG45T
PubChem	66033
ChemSpider	21159451.0

Resources

Reference

CAS NUMBER

104-71-2

NORMAN SUSDAT

FDA SRS

CYG8BVG45T

PubChem

66033

ChemSpider

21159451.0

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

1,2-ETHANEDIAMINE, N,N'-BIS(PHENYLMETHYLENE)-

Structure

Physicochemical Descriptors

Cross References