EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X89W3M6X79
EPA CompTox	DTXSID70239209

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X89W3M6X79

EPA CompTox

DTXSID70239209


InChI Key	VTXBLQLZQLHDIL-UHFFFAOYSA-N
Smiles	OCCCNc1ccc(O)cc1[N+]([O-])=O
InChI	InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2

InChI Key

VTXBLQLZQLHDIL-UHFFFAOYSA-N

Smiles

OCCCNc1ccc(O)cc1[N+]([O-])=O

InChI

InChI=1S/C9H12N2O4/c12-5-1-4-10-8-3-2-7(13)6-9(8)11(14)15/h2-3,6,10,12-13H,1,4-5H2

Property Name	Value
Molecular Formula	C9H12N2O4
Molecular Weight	212.08
AlogP	1.09
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	95.63
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H12N2O4

Molecular Weight

212.08

AlogP

1.09

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

95.63

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	92952-81-3
NORMAN SUSDAT
FDA SRS	X89W3M6X79
PubChem	5463795
ChemSpider	4576357.0

Resources

Reference

CAS NUMBER

92952-81-3

NORMAN SUSDAT

FDA SRS

X89W3M6X79

PubChem

5463795

ChemSpider

4576357.0

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-HYDROXYPROPYLAMINO-3-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References