EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6BET7K4YQ7
EPA CompTox	DTXSID10203005

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6BET7K4YQ7

EPA CompTox

DTXSID10203005


InChI Key	FUVKJYZTELKRRB-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(cc1)C1CCCCC1
InChI	InChI=1S/C12H15NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2

InChI Key

FUVKJYZTELKRRB-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(cc1)C1CCCCC1

InChI

InChI=1S/C12H15NO2/c14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h6-10H,1-5H2

Property Name	Value
Molecular Formula	C12H15N1O2
Molecular Weight	205.11
AlogP	3.64
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	43.14
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H15N1O2

Molecular Weight

205.11

AlogP

3.64

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

43.14

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5458-48-0
NORMAN SUSDAT
FDA SRS	6BET7K4YQ7
PubChem	79564
ChemSpider	71872.0

Resources

Reference

CAS NUMBER

5458-48-0

NORMAN SUSDAT

FDA SRS

6BET7K4YQ7

PubChem

79564

ChemSpider

71872.0

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-CYCLOHEXYL-4-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References