EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CC0S5HO41V
EPA CompTox	DTXSID4059625

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CC0S5HO41V

EPA CompTox

DTXSID4059625


InChI Key	SYUYTOYKQOAVDW-UHFFFAOYSA-N
Smiles	Oc1c2ccccc2ccc1N=O
InChI	InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H

InChI Key

SYUYTOYKQOAVDW-UHFFFAOYSA-N

Smiles

Oc1c2ccccc2ccc1N=O

InChI

InChI=1S/C10H7NO2/c12-10-8-4-2-1-3-7(8)5-6-9(10)11-13/h1-6,12H

Property Name	Value
Molecular Formula	C10H7N1O2
Molecular Weight	173.05
AlogP	2.94
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H7N1O2

Molecular Weight

173.05

AlogP

2.94

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	132-53-6
NORMAN SUSDAT
FDA SRS	CC0S5HO41V
PubChem	8592
ChemSpider	8273.0

Resources

Reference

CAS NUMBER

132-53-6

NORMAN SUSDAT

FDA SRS

CC0S5HO41V

PubChem

8592

ChemSpider

8273.0

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-NITROSO-

Structure

Physicochemical Descriptors

Cross References