EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	095B53Y3XV
EPA CompTox	DTXSID5058933

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

095B53Y3XV

EPA CompTox

DTXSID5058933


InChI Key	LLYOXZQVOKALCD-UHFFFAOYSA-N
Smiles	OC=1C=CC=2C=CC=CC2C1N=NC3=NC=CC=C3
InChI	InChI=1/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H

InChI Key

LLYOXZQVOKALCD-UHFFFAOYSA-N

Smiles

OC=1C=CC=2C=CC=CC2C1N=NC3=NC=CC=C3

InChI

InChI=1/C15H11N3O/c19-13-9-8-11-5-1-2-6-12(11)15(13)18-17-14-7-3-4-10-16-14/h1-10,19H

Property Name	Value
Molecular Formula	C15H11N3O
Molecular Weight	249.09
AlogP	4.36
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	57.84
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H11N3O

Molecular Weight

249.09

AlogP

4.36

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

57.84

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	85-85-8
NORMAN SUSDAT
FDA SRS	095B53Y3XV
PubChem	6825

Resources

Reference

CAS NUMBER

85-85-8

NORMAN SUSDAT

FDA SRS

095B53Y3XV

PubChem

6825

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, 1-(2-PYRIDINYLAZO)-

Structure

Physicochemical Descriptors

Cross References