EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SS58LA9H7P
EPA CompTox	DTXSID9043859

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SS58LA9H7P

EPA CompTox

DTXSID9043859


InChI Key	NXYYRSJPSPRDEO-UHFFFAOYSA-N
Smiles	CN(C)c1ccc(N=O)c(O)c1
InChI	InChI=1S/C10H14N2O2/c1-3-12(4-2)8-5-6-9(11-14)10(13)7-8/h5-7,13H,3-4H2,1-2H3

InChI Key

NXYYRSJPSPRDEO-UHFFFAOYSA-N

Smiles

CN(C)c1ccc(N=O)c(O)c1

InChI

InChI=1S/C10H14N2O2/c1-3-12(4-2)8-5-6-9(11-14)10(13)7-8/h5-7,13H,3-4H2,1-2H3

Property Name	Value
Molecular Formula	C10H14N2O2
Molecular Weight	194.11
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	52.9
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H14N2O2

Molecular Weight

194.11

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

52.9

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	16761-04-9
NORMAN SUSDAT
FDA SRS	SS58LA9H7P
PubChem	22825
ChemSpider	21396.0

Resources

Reference

CAS NUMBER

16761-04-9

NORMAN SUSDAT

FDA SRS

SS58LA9H7P

PubChem

22825

ChemSpider

21396.0

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

5-DIETHYLAMINO-2-NITROSOPHENOL

Structure

Physicochemical Descriptors

Cross References