EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AX6R27VZ9G
EPA CompTox	DTXSID60235215

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AX6R27VZ9G

EPA CompTox

DTXSID60235215


InChI Key	ZJKOSGOSCWKMMZ-UHFFFAOYSA-N
Smiles	CN(C1CCCCC1)c1ccc(cc1Cl)[N+](=O)[O-]
InChI	InChI=1S/C13H17ClN2O2/c1-15(10-5-3-2-4-6-10)13-8-7-11(16(17)18)9-12(13)14/h7-10H,2-6H2,1H3

InChI Key

ZJKOSGOSCWKMMZ-UHFFFAOYSA-N

Smiles

CN(C1CCCCC1)c1ccc(cc1Cl)[N+](=O)[O-]

InChI

InChI=1S/C13H17ClN2O2/c1-15(10-5-3-2-4-6-10)13-8-7-11(16(17)18)9-12(13)14/h7-10H,2-6H2,1H3

Property Name	Value
Molecular Formula	C13H17Cl1N2O2
Molecular Weight	268.1
AlogP	4.02
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	46.38
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H17Cl1N2O2

Molecular Weight

268.1

AlogP

4.02

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

46.38

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	85896-14-6
NORMAN SUSDAT
FDA SRS	AX6R27VZ9G
PubChem	2825435
ChemSpider	2103578.0

Resources

Reference

CAS NUMBER

85896-14-6

NORMAN SUSDAT

FDA SRS

AX6R27VZ9G

PubChem

2825435

ChemSpider

2103578.0

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-CHLORO-N-CYCLOHEXYL-N-METHYL-4-NITROANILINE

Structure

Physicochemical Descriptors

Cross References