EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	74FL5FAU32
EPA CompTox	DTXSID0071041

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

74FL5FAU32

EPA CompTox

DTXSID0071041


InChI Key	HCQUKMQNUZDSHU-UHFFFAOYSA-N
Smiles	Oc1c(cc(N=O)c2c1cccc2)N=O
InChI	InChI=1S/C10H6N2O3/c13-10-7-4-2-1-3-6(7)8(11-14)5-9(10)12-15/h1-5,13H

InChI Key

HCQUKMQNUZDSHU-UHFFFAOYSA-N

Smiles

Oc1c(cc(N=O)c2c1cccc2)N=O

InChI

InChI=1S/C10H6N2O3/c13-10-7-4-2-1-3-6(7)8(11-14)5-9(10)12-15/h1-5,13H

Property Name	Value
Molecular Formula	C10H6N2O3
Molecular Weight	202.04
AlogP	3.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	79.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H6N2O3

Molecular Weight

202.04

AlogP

3.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

79.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	68052-44-8
NORMAN SUSDAT
FDA SRS	74FL5FAU32
PubChem	106482
ChemSpider	86781.0

Resources

Reference

CAS NUMBER

68052-44-8

NORMAN SUSDAT

FDA SRS

74FL5FAU32

PubChem

106482

ChemSpider

86781.0

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-NAPHTHALENOL, 2,4-DINITROSO-

Structure

Physicochemical Descriptors

Cross References