EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S2WWI81YAL
EPA CompTox	DTXSID6063806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S2WWI81YAL

EPA CompTox

DTXSID6063806


InChI Key	QYCSNMDOZNUZIT-UHFFFAOYSA-N
Smiles	NN=C(c1ccccc1)c1ccccc1
InChI	InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

InChI Key

QYCSNMDOZNUZIT-UHFFFAOYSA-N

Smiles

NN=C(c1ccccc1)c1ccccc1

InChI

InChI=1S/C13H12N2/c14-15-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H,14H2

Property Name	Value
Molecular Formula	C13H12N2
Molecular Weight	196.1
AlogP	2.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	38.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H12N2

Molecular Weight

196.1

AlogP

2.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

38.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5350-57-2
NORMAN SUSDAT
FDA SRS	S2WWI81YAL
PubChem	79304
ChemSpider	71626.0

Resources

Reference

CAS NUMBER

5350-57-2

NORMAN SUSDAT

FDA SRS

S2WWI81YAL

PubChem

79304

ChemSpider

71626.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

METHANONE, DIPHENYL-, HYDRAZONE

Structure

Physicochemical Descriptors

Cross References