EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GPU9ZBM6V5
EPA CompTox	DTXSID00230865

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GPU9ZBM6V5

EPA CompTox

DTXSID00230865


InChI Key	DUBFMQLUMHKYOX-UHFFFAOYSA-N
Smiles	COc1c(C)c(C)c(cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3

InChI Key

DUBFMQLUMHKYOX-UHFFFAOYSA-N

Smiles

COc1c(C)c(C)c(cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H11NO3/c1-6-7(2)9(13-3)5-4-8(6)10(11)12/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C9H11N1O3
Molecular Weight	181.07
AlogP	2.22
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	52.37
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H11N1O3

Molecular Weight

181.07

AlogP

2.22

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

52.37

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	81029-03-0
NORMAN SUSDAT
FDA SRS	GPU9ZBM6V5
PubChem	596465
ChemSpider	518502.0

Resources

Reference

CAS NUMBER

81029-03-0

NORMAN SUSDAT

FDA SRS

GPU9ZBM6V5

PubChem

596465

ChemSpider

518502.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,3-DIMETHYL-4-NITROANISOLE

Structure

Physicochemical Descriptors

Cross References