EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N46P4QUN52
EPA CompTox	DTXSID90169276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N46P4QUN52

EPA CompTox

DTXSID90169276


InChI Key	RVKIWQKIIQDAJP-UHFFFAOYSA-N
Smiles	NC(=O)C1(O)C(Cl)(Cl)CCCC1(Cl)Cl
InChI	InChI=1S/C7H9Cl4NO2/c8-5(9)2-1-3-6(10,11)7(5,14)4(12)13/h14H,1-3H2,(H2,12,13)

InChI Key

RVKIWQKIIQDAJP-UHFFFAOYSA-N

Smiles

NC(=O)C1(O)C(Cl)(Cl)CCCC1(Cl)Cl

InChI

InChI=1S/C7H9Cl4NO2/c8-5(9)2-1-3-6(10,11)7(5,14)4(12)13/h14H,1-3H2,(H2,12,13)

Property Name	Value
Molecular Formula	C7H9Cl4N1O2
Molecular Weight	278.94
AlogP	2.78
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	64.31
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C7H9Cl4N1O2

Molecular Weight

278.94

AlogP

2.78

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

64.31

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	1724-30-7
NORMAN SUSDAT
FDA SRS	N46P4QUN52
PubChem	99553
ChemSpider	89940.0

Resources

Reference

CAS NUMBER

1724-30-7

NORMAN SUSDAT

FDA SRS

N46P4QUN52

PubChem

99553

ChemSpider

89940.0

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

2,2,6,6-TETRACHLORO-1-HYDROXYCYCLOHEXANECARBOXAMIDE

Structure

Physicochemical Descriptors

Cross References