EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NW27ZG5LDA
EPA CompTox	DTXSID5021679

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NW27ZG5LDA

EPA CompTox

DTXSID5021679


InChI Key	SMZHKGXSEAGRTI-UHFFFAOYSA-N
Smiles	CC(=O)C(Cl)(Cl)Cl
InChI	InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3

InChI Key

SMZHKGXSEAGRTI-UHFFFAOYSA-N

Smiles

CC(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C3H3Cl3O/c1-2(7)3(4,5)6/h1H3

Property Name	Value
Molecular Formula	C3H3Cl3O1
Molecular Weight	159.92
AlogP	1.95
Hydrogen Bond Acceptor	1.0
Polar Surface Area	17.07
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C3H3Cl3O1

Molecular Weight

159.92

AlogP

1.95

Hydrogen Bond Acceptor

1.0

Polar Surface Area

17.07

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	918-00-3
NORMAN SUSDAT
FDA SRS	NW27ZG5LDA

Resources

Reference

CAS NUMBER

918-00-3

NORMAN SUSDAT

FDA SRS

NW27ZG5LDA

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

1,1,1-TRICHLORO-2-PROPANONE

Structure

Physicochemical Descriptors

Cross References