EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SLF9L6NE3W
EPA CompTox	DTXSID8060610

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SLF9L6NE3W

EPA CompTox

DTXSID8060610


InChI Key	LQZGUJSFLJIJKA-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(C)cc1[N+](=O)[O-]
InChI	InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)

InChI Key

LQZGUJSFLJIJKA-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(C)cc1[N+](=O)[O-]

InChI

InChI=1S/C9H10N2O3/c1-6-3-4-8(10-7(2)12)9(5-6)11(13)14/h3-5H,1-2H3,(H,10,12)

Property Name	Value
Molecular Formula	C9H10N2O3
Molecular Weight	194.07
AlogP	2.51
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	75.73
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H10N2O3

Molecular Weight

194.07

AlogP

2.51

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

75.73

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	612-45-3
NORMAN SUSDAT
FDA SRS	SLF9L6NE3W
PubChem	69162
ChemSpider	10258813.0

Resources

Reference

CAS NUMBER

612-45-3

NORMAN SUSDAT

FDA SRS

SLF9L6NE3W

PubChem

69162

ChemSpider

10258813.0

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

2-NITRO-4-METHYLACETANILIDE

Structure

Physicochemical Descriptors

Cross References