EcoDrugPlus


Synonyms	Anhydrous chlorobutanol Chlorbutol Chloretone Chlorobutanol Chlorobutanol, anhydrous Chlorobutanolum NSC-44794 Trichlorisobutylalcohol
Status
Molecule Category	Free-form
ATC	A04AD04
UNII	HM4YQM8WRC
EPA CompTox	DTXSID1041217

Synonyms

Anhydrous chlorobutanol

Chlorbutol

Chloretone

Chlorobutanol

Chlorobutanol, anhydrous

Chlorobutanolum

NSC-44794

Trichlorisobutylalcohol

Status

Molecule Category

Free-form

ATC

A04AD04

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	C4H7Cl3O
Molecular Weight	177.46
AlogP	2.13
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Molecular species	NEUTRAL
Aromatic Rings	0.0
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H7Cl3O

Molecular Weight

177.46

AlogP

2.13

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Molecular species

NEUTRAL

Aromatic Rings

0.0

Heavy Atoms

8.0

Resources	Reference
ChEBI	134813
ChEMBL	CHEMBL1439973
DrugBank	DB11386
DrugCentral	3092
FDA SRS	HM4YQM8WRC
PubChem	5977
SureChEMBL	SCHEMBL1040
ZINC	ZINC000001482005

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

PubChem

SureChEMBL

ZINC

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

CHLOROBUTANOL

Structure

Physicochemical Descriptors

Cross References