EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V42W5FXD0R
EPA CompTox	DTXSID3068700

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V42W5FXD0R

EPA CompTox

DTXSID3068700


InChI Key	PWZWTSYUZQZFKE-UHFFFAOYSA-N
Smiles	OCCc1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2

InChI Key

PWZWTSYUZQZFKE-UHFFFAOYSA-N

Smiles

OCCc1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10H,4-5H2

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	1.13
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	63.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

1.13

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

63.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	52022-77-2
NORMAN SUSDAT
FDA SRS	V42W5FXD0R
PubChem	104058
ChemSpider	93944.0

Resources

Reference

CAS NUMBER

52022-77-2

NORMAN SUSDAT

FDA SRS

V42W5FXD0R

PubChem

104058

ChemSpider

93944.0

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

BENZENEETHANOL, 3-NITRO-

Structure

Physicochemical Descriptors

Cross References