EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G9Z9QBS7HE
EPA CompTox	DTXSID70204513

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G9Z9QBS7HE

EPA CompTox

DTXSID70204513


InChI Key	ABDCPGIQMBSVEO-UHFFFAOYSA-N
Smiles	Oc1c(cc(cc1)[N+](=O)[O-])C1CCCC1
InChI	InChI=1S/C11H13NO3/c13-11-6-5-9(12(14)15)7-10(11)8-3-1-2-4-8/h5-8,13H,1-4H2

InChI Key

ABDCPGIQMBSVEO-UHFFFAOYSA-N

Smiles

Oc1c(cc(cc1)[N+](=O)[O-])C1CCCC1

InChI

InChI=1S/C11H13NO3/c13-11-6-5-9(12(14)15)7-10(11)8-3-1-2-4-8/h5-8,13H,1-4H2

Property Name	Value
Molecular Formula	C11H13N1O3
Molecular Weight	207.09
AlogP	2.96
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H13N1O3

Molecular Weight

207.09

AlogP

2.96

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	55910-34-4
NORMAN SUSDAT
FDA SRS	G9Z9QBS7HE
PubChem	91926
ChemSpider	83004.0

Resources

Reference

CAS NUMBER

55910-34-4

NORMAN SUSDAT

FDA SRS

G9Z9QBS7HE

PubChem

91926

ChemSpider

83004.0

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-CYCLOPENTYL-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References