EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HM4YQM8WRC
EPA CompTox	DTXSID1041217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HM4YQM8WRC

EPA CompTox

DTXSID1041217


InChI Key	OSASVXMJTNOKOY-UHFFFAOYSA-N
Smiles	CC(C)(O)C(Cl)(Cl)Cl
InChI	InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

InChI Key

OSASVXMJTNOKOY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3

Property Name	Value
Molecular Formula	C4H7Cl3O1
Molecular Weight	175.96
AlogP	2.13
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H7Cl3O1

Molecular Weight

175.96

AlogP

2.13

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	57-15-8
NORMAN SUSDAT
FDA SRS	HM4YQM8WRC
PubChem	5977
ChemSpider	13842993.0

Resources

Reference

CAS NUMBER

57-15-8

NORMAN SUSDAT

FDA SRS

HM4YQM8WRC

PubChem

5977

ChemSpider

13842993.0

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

1,1,1-TRICHLORO-2-METHYL-2-PROPANOL

Structure

Physicochemical Descriptors

Cross References