EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QL3R95RDL8
EPA CompTox	DTXSID40204666

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QL3R95RDL8

EPA CompTox

DTXSID40204666


InChI Key	BQONDGIXVHVIIR-UHFFFAOYSA-N
Smiles	CC(=O)c1cc2c(OCO2)cc1[N+](=O)[O-]
InChI	InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3

InChI Key

BQONDGIXVHVIIR-UHFFFAOYSA-N

Smiles

CC(=O)c1cc2c(OCO2)cc1[N+](=O)[O-]

InChI

InChI=1S/C9H7NO5/c1-5(11)6-2-8-9(15-4-14-8)3-7(6)10(12)13/h2-3H,4H2,1H3

Property Name	Value
Molecular Formula	C9H7N1O5
Molecular Weight	209.03
AlogP	1.53
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	78.67
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H7N1O5

Molecular Weight

209.03

AlogP

1.53

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

78.67

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	56136-84-6
NORMAN SUSDAT
FDA SRS	QL3R95RDL8
PubChem	92022
ChemSpider	83085.0

Resources

Reference

CAS NUMBER

56136-84-6

NORMAN SUSDAT

FDA SRS

QL3R95RDL8

PubChem

92022

ChemSpider

83085.0

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-(6-NITRO-1,3-BENZODIOXOL-5-YL)ETHAN-1-ONE

Structure

Physicochemical Descriptors

Cross References