Chlorobutanol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	197a631f-27e7-41cc-a705-08c2feb73edc
Taxonomy	Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols
IUPAC Name	1,1,1-trichloro-2-methylpropan-2-ol
SMILES (Canonical)	CC(C)(C(Cl)(Cl)Cl)O
SMILES (Isomeric)	CC(C)(C(Cl)(Cl)Cl)O
InChI	InChI=1S/C4H7Cl3O/c1-3(2,8)4(5,6)7/h8H,1-2H3
InChI Key	OSASVXMJTNOKOY-UHFFFAOYSA-N
Popularity	1,275 references in papers

Physical and Chemical Properties

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Molecular Formula	C₄H₇Cl₃O
Molecular Weight	177.45 g/mol
Exact Mass	175.956248 g/mol
Topological Polar Surface Area (TPSA)	20.20 Å²
XlogP	2.00
Atomic LogP (AlogP)	2.13
H-Bond Acceptor	1
H-Bond Donor	1
Rotatable Bonds	0

Synonyms

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57-15-8

Chlorbutol

1,1,1-trichloro-2-methylpropan-2-ol

CHLORETONE

1,1,1-Trichloro-2-methyl-2-propanol

Chloreton

Acetonchloroform

Acetochlorone

Acetone chloroform

Anhydrous chlorobutanol

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9917	99.17%
Caco-2	+	0.6543	65.43%
Blood Brain Barrier	+	1.0000	100.00%
Human oral bioavailability	-	0.5000	50.00%
Subcellular localzation	Mitochondria	0.7318	73.18%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9718	97.18%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.9153	91.53%
P-glycoprotein inhibitior	-	0.9823	98.23%
P-glycoprotein substrate	-	0.9944	99.44%
CYP3A4 substrate	-	0.7195	71.95%
CYP2C9 substrate	-	0.8058	80.58%
CYP2D6 substrate	-	0.7907	79.07%
CYP3A4 inhibition	-	0.9196	91.96%
CYP2C9 inhibition	-	0.8306	83.06%
CYP2C19 inhibition	-	0.5778	57.78%
CYP2D6 inhibition	-	0.9221	92.21%
CYP1A2 inhibition	-	0.8124	81.24%
CYP2C8 inhibition	-	0.9881	98.81%
CYP inhibitory promiscuity	-	0.9237	92.37%
UGT catelyzed	+	1.0000	100.00%
Carcinogenicity (binary)	+	0.6750	67.50%
Carcinogenicity (trinary)	Non-required	0.7373	73.73%
Eye corrosion	+	0.6824	68.24%
Eye irritation	+	0.9312	93.12%
Skin irritation	+	0.8169	81.69%
Skin corrosion	+	0.9244	92.44%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7173	71.73%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	+	0.8250	82.50%
skin sensitisation	-	0.6981	69.81%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	-	0.7222	72.22%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7530	75.30%
Acute Oral Toxicity (c)	III	0.8940	89.40%
Estrogen receptor binding	-	0.8517	85.17%
Androgen receptor binding	-	0.9212	92.12%
Thyroid receptor binding	-	0.8320	83.20%
Glucocorticoid receptor binding	-	0.8976	89.76%
Aromatase binding	-	0.9034	90.34%
PPAR gamma	-	0.8224	82.24%
Honey bee toxicity	-	0.7736	77.36%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	-	0.5795	57.95%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.84%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	81.36%	94.73%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Xanthium strumarium

Cross-Links

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PubChem	5977
NPASS	NPC69906

Chlorobutanol

Table of Contents

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties (via admetSAR 2)

Targets

Proven Targets:

Predicted Targets (via Super-PRED):

Plants that contains it

Cross-Links