EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	32RC648BOP
EPA CompTox	DTXSID20147860

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

32RC648BOP

EPA CompTox

DTXSID20147860


InChI Key	QPLJYAKLSCXZSF-UHFFFAOYSA-N
Smiles	NC(=O)OCC(Cl)(Cl)Cl
InChI	InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)

InChI Key

QPLJYAKLSCXZSF-UHFFFAOYSA-N

Smiles

NC(=O)OCC(Cl)(Cl)Cl

InChI

InChI=1S/C3H4Cl3NO2/c4-3(5,6)1-9-2(7)8/h1H2,(H2,7,8)

Property Name	Value
Molecular Formula	C3H4Cl3N1O2
Molecular Weight	190.93
AlogP	1.87
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	53.31
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C3H4Cl3N1O2

Molecular Weight

190.93

AlogP

1.87

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

53.31

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	107-69-7
NORMAN SUSDAT
FDA SRS	32RC648BOP
PubChem	7883
ChemSpider	7595.0

Resources

Reference

CAS NUMBER

107-69-7

NORMAN SUSDAT

FDA SRS

32RC648BOP

PubChem

7883

ChemSpider

7595.0

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

TRICHLOROURETHAN

Structure

Physicochemical Descriptors

Cross References