EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TYY6ZJ2QQV
EPA CompTox	DTXSID70209866

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TYY6ZJ2QQV

EPA CompTox

DTXSID70209866


InChI Key	WILMQVBUVCETSB-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C)cc1[N+](=O)[O-]
InChI	InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3

InChI Key

WILMQVBUVCETSB-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C)cc1[N+](=O)[O-]

InChI

InChI=1S/C9H11NO2/c1-6-4-8(3)9(10(11)12)5-7(6)2/h4-5H,1-3H3

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	2.52
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

2.52

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	610-91-3
NORMAN SUSDAT
FDA SRS	TYY6ZJ2QQV
PubChem	69130
ChemSpider	62345.0

Resources

Reference

CAS NUMBER

610-91-3

NORMAN SUSDAT

FDA SRS

TYY6ZJ2QQV

PubChem

69130

ChemSpider

62345.0

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

1,2,4-TRIMETHYL-5-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References