EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AIP2J155AN
EPA CompTox	DTXSID00215536

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AIP2J155AN

EPA CompTox

DTXSID00215536


InChI Key	UXKLYBMQAHYULT-UHFFFAOYSA-N
Smiles	OCCNc1ccc(O)cc1[N+]([O-])=O
InChI	InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2

InChI Key

UXKLYBMQAHYULT-UHFFFAOYSA-N

Smiles

OCCNc1ccc(O)cc1[N+]([O-])=O

InChI

InChI=1S/C8H10N2O4/c11-4-3-9-7-2-1-6(12)5-8(7)10(13)14/h1-2,5,9,11-12H,3-4H2

Property Name	Value
Molecular Formula	C8H10N2O4
Molecular Weight	198.06
AlogP	0.7
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	95.63
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H10N2O4

Molecular Weight

198.06

AlogP

0.7

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

95.63

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	65235-31-6
NORMAN SUSDAT
FDA SRS	AIP2J155AN
PubChem	5488102
ChemSpider	4589660.0

Resources

Reference

CAS NUMBER

65235-31-6

NORMAN SUSDAT

FDA SRS

AIP2J155AN

PubChem

5488102

ChemSpider

4589660.0

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

4-((2-HYDROXYETHYL)AMINO)-3-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References