EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QY2YSU7Y7M
EPA CompTox	DTXSID0059615

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QY2YSU7Y7M

EPA CompTox

DTXSID0059615


InChI Key	IICHURGZQPGTRD-UHFFFAOYSA-N
Smiles	Nc1c2ccccc2c(cc1)N=Nc1ccccc1
InChI	InChI=1S/C16H13N3/c17-15-10-11-16(14-9-5-4-8-13(14)15)19-18-12-6-2-1-3-7-12/h1-11H,17H2

InChI Key

IICHURGZQPGTRD-UHFFFAOYSA-N

Smiles

Nc1c2ccccc2c(cc1)N=Nc1ccccc1

InChI

InChI=1S/C16H13N3/c17-15-10-11-16(14-9-5-4-8-13(14)15)19-18-12-6-2-1-3-7-12/h1-11H,17H2

Property Name	Value
Molecular Formula	C16H13N3
Molecular Weight	247.11
AlogP	4.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	50.74
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H13N3

Molecular Weight

247.11

AlogP

4.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

50.74

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	131-22-6
NORMAN SUSDAT
FDA SRS	QY2YSU7Y7M
PubChem	8562
ChemSpider	8244.0

Resources

Reference

CAS NUMBER

131-22-6

NORMAN SUSDAT

FDA SRS

QY2YSU7Y7M

PubChem

8562

ChemSpider

8244.0

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

1-NAPHTHALENAMINE, 4-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References