EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RD44XSC4ZG
EPA CompTox	DTXSID30230757

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RD44XSC4ZG

EPA CompTox

DTXSID30230757


InChI Key	NELPTBUSFQMYOB-UHFFFAOYSA-N
Smiles	Cc1c(c(CO)ccc1)[N+](=O)[O-]
InChI	InChI=1S/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H3

InChI Key

NELPTBUSFQMYOB-UHFFFAOYSA-N

Smiles

Cc1c(c(CO)ccc1)[N+](=O)[O-]

InChI

InChI=1S/C8H9NO3/c1-6-3-2-4-7(5-10)8(6)9(11)12/h2-4,10H,5H2,1H3

Property Name	Value
Molecular Formula	C8H9N1O3
Molecular Weight	167.06
AlogP	1.4
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H9N1O3

Molecular Weight

167.06

AlogP

1.4

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	80866-76-8
NORMAN SUSDAT
FDA SRS	RD44XSC4ZG
PubChem	561989
ChemSpider	488535.0

Resources

Reference

CAS NUMBER

80866-76-8

NORMAN SUSDAT

FDA SRS

RD44XSC4ZG

PubChem

561989

ChemSpider

488535.0

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

3-METHYL-2-NITROBENZYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References