EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1UCE233QK3
EPA CompTox	DTXSID30182767

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1UCE233QK3

EPA CompTox

DTXSID30182767


InChI Key	VWLFQZQXGSXBKM-UHFFFAOYSA-N
Smiles	ON(c1ccccc1)c1ccc(cc1)N=O
InChI	InChI=1S/C12H10N2O2/c15-13-10-6-8-12(9-7-10)14(16)11-4-2-1-3-5-11/h1-9,16H

InChI Key

VWLFQZQXGSXBKM-UHFFFAOYSA-N

Smiles

ON(c1ccccc1)c1ccc(cc1)N=O

InChI

InChI=1S/C12H10N2O2/c15-13-10-6-8-12(9-7-10)14(16)11-4-2-1-3-5-11/h1-9,16H

Property Name	Value
Molecular Formula	C12H10N2O2
Molecular Weight	214.07
AlogP	3.61
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	52.9
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H10N2O2

Molecular Weight

214.07

AlogP

3.61

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

52.9

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	28548-57-4
NORMAN SUSDAT
FDA SRS	1UCE233QK3
PubChem	119980
ChemSpider	107116.0

Resources

Reference

CAS NUMBER

28548-57-4

NORMAN SUSDAT

FDA SRS

1UCE233QK3

PubChem

119980

ChemSpider

107116.0

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

N-HYDROXY-4-NITROSO-N-PHENYLANILINE

Structure

Physicochemical Descriptors

Cross References