EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	41U7D8OP15
EPA CompTox	DTXSID7058919

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

41U7D8OP15

EPA CompTox

DTXSID7058919


InChI Key	LILUGONJGLSBDO-UHFFFAOYSA-N
Smiles	N=C1C=CC(=C2C=CC(=O)C=C12)NNc1ccccc1
InChI	InChI=1S/C16H13N3O/c17-15-8-9-16(13-7-6-12(20)10-14(13)15)19-18-11-4-2-1-3-5-11/h1-10,17-19H/b17-15+

InChI Key

LILUGONJGLSBDO-UHFFFAOYSA-N

Smiles

N=C1C=CC(=C2C=CC(=O)C=C12)NNc1ccccc1

InChI

InChI=1S/C16H13N3O/c17-15-8-9-16(13-7-6-12(20)10-14(13)15)19-18-11-4-2-1-3-5-11/h1-10,17-19H/b17-15+

Property Name	Value
Molecular Formula	C16H13N3O1
Molecular Weight	263.11
AlogP	2.51
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	64.98
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H13N3O1

Molecular Weight

263.11

AlogP

2.51

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

64.98

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85-11-0
NORMAN SUSDAT
FDA SRS	41U7D8OP15
ChemSpider	21159411.0

Resources

Reference

CAS NUMBER

85-11-0

NORMAN SUSDAT

FDA SRS

41U7D8OP15

ChemSpider

21159411.0

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, 8-AMINO-5-(PHENYLAZO)-

Structure

Physicochemical Descriptors

Cross References