EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VZ83567VCU
EPA CompTox	DTXSID9069506

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VZ83567VCU

EPA CompTox

DTXSID9069506


InChI Key	ZWXQXQSSUBQHNL-UHFFFAOYSA-N
Smiles	NC1=C2C=CC(=O)C=C2/C(=N/Nc2ccccc2)/C=C1
InChI	InChI=1S/C16H13N3O/c17-15-8-9-16(14-10-12(20)6-7-13(14)15)19-18-11-4-2-1-3-5-11/h1-10,20H,17H2

InChI Key

ZWXQXQSSUBQHNL-UHFFFAOYSA-N

Smiles

NC1=C2C=CC(=O)C=C2/C(=N/Nc2ccccc2)/C=C1

InChI

InChI=1S/C16H13N3O/c17-15-8-9-16(14-10-12(20)6-7-13(14)15)19-18-11-4-2-1-3-5-11/h1-10,20H,17H2

Property Name	Value
Molecular Formula	C16H13N3O1
Molecular Weight	263.11
AlogP	4.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.97
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H13N3O1

Molecular Weight

263.11

AlogP

4.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.97

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	61813-46-5
NORMAN SUSDAT
FDA SRS	VZ83567VCU
PubChem	112737
ChemSpider	21161934.0

Resources

Reference

CAS NUMBER

61813-46-5

NORMAN SUSDAT

FDA SRS

VZ83567VCU

PubChem

112737

ChemSpider

21161934.0

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

2-NAPHTHALENOL, 5-AMINO-8-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References