EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F6Y2T3YQX2
EPA CompTox	DTXSID6059499

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F6Y2T3YQX2

EPA CompTox

DTXSID6059499


InChI Key	QGEGALJODPBPGR-UHFFFAOYSA-N
Smiles	COc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]
InChI	InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)

InChI Key

QGEGALJODPBPGR-UHFFFAOYSA-N

Smiles

COc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]

InChI

InChI=1S/C9H10N2O4/c1-6(12)10-8-4-3-7(15-2)5-9(8)11(13)14/h3-5H,1-2H3,(H,10,12)

Property Name	Value
Molecular Formula	C9H10N2O4
Molecular Weight	210.06
AlogP	2.21
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	84.96
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H10N2O4

Molecular Weight

210.06

AlogP

2.21

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

84.96

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	119-81-3
NORMAN SUSDAT
FDA SRS	F6Y2T3YQX2
PubChem	67075
ChemSpider	60425.0

Resources

Reference

CAS NUMBER

119-81-3

NORMAN SUSDAT

FDA SRS

F6Y2T3YQX2

PubChem

67075

ChemSpider

60425.0

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'-NITRO-P-ACETANISIDIDE

Structure

Physicochemical Descriptors

Cross References