EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5G6BJ7N4YH
EPA CompTox	DTXSID00184051

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5G6BJ7N4YH

EPA CompTox

DTXSID00184051


InChI Key	QJNXSPWUBMFCND-UHFFFAOYSA-N
Smiles	CC(=O)OC(OC(=O)C)c1cccc(c1)[N+](=O)[O-]
InChI	InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,11H,1-2H3

InChI Key

QJNXSPWUBMFCND-UHFFFAOYSA-N

Smiles

CC(=O)OC(OC(=O)C)c1cccc(c1)[N+](=O)[O-]

InChI

InChI=1S/C11H11NO6/c1-7(13)17-11(18-8(2)14)9-4-3-5-10(6-9)12(15)16/h3-6,11H,1-2H3

Property Name	Value
Molecular Formula	C11H11N1O6
Molecular Weight	253.06
AlogP	1.72
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	95.74
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H11N1O6

Molecular Weight

253.06

AlogP

1.72

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

95.74

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	29949-19-7
NORMAN SUSDAT
FDA SRS	5G6BJ7N4YH
PubChem	97678
ChemSpider	88161.0

Resources

Reference

CAS NUMBER

29949-19-7

NORMAN SUSDAT

FDA SRS

5G6BJ7N4YH

PubChem

97678

ChemSpider

88161.0

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-NITROBENZYLIDENE DI(ACETATE)

Structure

Physicochemical Descriptors

Cross References