EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6071324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6071324


InChI Key	YKTVEZMNYLQTDA-UHFFFAOYSA-N
Smiles	ClC1=C(N2CCOCC2)C(Cl)(Cl)C1=O
InChI	InChI=1S/C8H8Cl3NO2/c9-5-6(8(10,11)7(5)13)12-1-3-14-4-2-12/h1-4H2

InChI Key

YKTVEZMNYLQTDA-UHFFFAOYSA-N

Smiles

ClC1=C(N2CCOCC2)C(Cl)(Cl)C1=O

InChI

InChI=1S/C8H8Cl3NO2/c9-5-6(8(10,11)7(5)13)12-1-3-14-4-2-12/h1-4H2

Property Name	Value
Molecular Formula	C8H8Cl3N1O2
Molecular Weight	254.96
AlogP	1.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	29.54
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H8Cl3N1O2

Molecular Weight

254.96

AlogP

1.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

29.54

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	68239-28-1
NORMAN SUSDAT
PubChem	109901
ChemSpider	98732.0

Resources

Reference

CAS NUMBER

68239-28-1

NORMAN SUSDAT

PubChem

109901

ChemSpider

98732.0

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...

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Last update: Monday, 3 November 2025

2-CYCLOBUTEN-1-ONE, 2,4,4-TRICHLORO-3-(4-MORPHOLINYL)-

Structure

Physicochemical Descriptors

Cross References