EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	A2C4G4US97
EPA CompTox	DTXSID40211911

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

A2C4G4US97

EPA CompTox

DTXSID40211911


InChI Key	JXGVRKOUPGWANZ-UHFFFAOYSA-N
Smiles	Oc1c(cc(cc1)[N+](=O)[O-])C1CCCCC1
InChI	InChI=1S/C12H15NO3/c14-12-7-6-10(13(15)16)8-11(12)9-4-2-1-3-5-9/h6-9,14H,1-5H2

InChI Key

JXGVRKOUPGWANZ-UHFFFAOYSA-N

Smiles

Oc1c(cc(cc1)[N+](=O)[O-])C1CCCCC1

InChI

InChI=1S/C12H15NO3/c14-12-7-6-10(13(15)16)8-11(12)9-4-2-1-3-5-9/h6-9,14H,1-5H2

Property Name	Value
Molecular Formula	C12H15N1O3
Molecular Weight	221.11
AlogP	3.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H15N1O3

Molecular Weight

221.11

AlogP

3.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	6281-53-4
NORMAN SUSDAT
FDA SRS	A2C4G4US97
PubChem	80481
ChemSpider	72690.0

Resources

Reference

CAS NUMBER

6281-53-4

NORMAN SUSDAT

FDA SRS

A2C4G4US97

PubChem

80481

ChemSpider

72690.0

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-CYCLOHEXYL-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References