EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UTK2D2NT59
EPA CompTox	DTXSID10192460

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UTK2D2NT59

EPA CompTox

DTXSID10192460


InChI Key	HOVSIVIXNWEURQ-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1C1CCCCC1)[N+](=O)[O-]
InChI	InChI=1S/C12H14ClNO3/c13-11-7-9(14(16)17)6-10(12(11)15)8-4-2-1-3-5-8/h6-8,15H,1-5H2

InChI Key

HOVSIVIXNWEURQ-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1C1CCCCC1)[N+](=O)[O-]

InChI

InChI=1S/C12H14ClNO3/c13-11-7-9(14(16)17)6-10(12(11)15)8-4-2-1-3-5-8/h6-8,15H,1-5H2

Property Name	Value
Molecular Formula	C12H14Cl1N1O3
Molecular Weight	255.07
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	63.37
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H14Cl1N1O3

Molecular Weight

255.07

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

63.37

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	39206-13-8
NORMAN SUSDAT
FDA SRS	UTK2D2NT59
PubChem	3016058
ChemSpider	2284068.0

Resources

Reference

CAS NUMBER

39206-13-8

NORMAN SUSDAT

FDA SRS

UTK2D2NT59

PubChem

3016058

ChemSpider

2284068.0

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-6-CYCLOHEXYL-4-NITROPHENOL

Structure

Physicochemical Descriptors

Cross References