Chlorofluorotrimethylantimony

Basic Info

Common NameChlorofluorotrimethylantimony(F04396)
2D Structure
Description

Chlorofluorotrimethylantimony is a chemical compound of antimony. Antimony is a metallic element with the chemical symbol Sb and atomic number 51. Small amounts of antimony are found in the earth's crust. (L741, L808)

FRCD IDF04396
CAS Number13077-54-8
PubChem CID139380
FormulaC3H9ClFSb
IUPAC Name

chloro-fluoro-trimethyl-$l^{5}-stibane

InChI Key

FELKUNVYNVZPNU-UHFFFAOYSA-L

InChI

InChI=1S/3CH3.ClH.FH.Sb/h3*1H3;2*1H;/q;;;;;+2/p-2

Canonical SMILES

C[Sb](C)(C)(F)Cl

Isomeric SMILES

C[Sb](C)(C)(F)Cl

Synonyms
        
            Chlorofluorotrimethylantimony
        
            13077-54-8
        
            chloro-fluoro-trimethyl-
        
            AC1L3EQA
        
            CTK4B6918
        
            DTXSID60156734
        
            chloro-fluoro-trimethyl-lambda5-stibane
        
            Antimony,chlorofluorotrimethyl-, (TB-5-12)- (9CI)
Classifies
                

                  
                    Pollutant
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganometallic compounds
ClassOrganometalloid compounds
SubclassOrganoantimony compounds
Intermediate Tree NodesNot available
Direct ParentTrialkylantimony halides
Alternative Parents
Molecular FrameworkAliphatic acyclic compounds
SubstituentsTrialkylantimony halide - Organic antimony salt - Metal alkyl halide - Organic metal salt - Organic metalloid salt - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as trialkylantimony halides. These are organoantimony compounds where the tetravalent or pentavalent antimony atom is substituted by an halogen atom and exactly three alkyl groups.

Properties

Property NameProperty Value
Molecular Weight221.313
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
Complexity62.9
Monoisotopic Mass219.941
Exact Mass219.941
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9822
Human Intestinal AbsorptionHIA+0.9116
Caco-2 PermeabilityCaco2+0.5296
P-glycoprotein SubstrateNon-substrate0.7997
P-glycoprotein InhibitorNon-inhibitor0.9538
Non-inhibitor0.9877
Renal Organic Cation TransporterNon-inhibitor0.9238
Distribution
Subcellular localizationMitochondria0.6467
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7805
CYP450 2D6 SubstrateNon-substrate0.7775
CYP450 3A4 SubstrateNon-substrate0.5181
CYP450 1A2 InhibitorNon-inhibitor0.7525
CYP450 2C9 InhibitorNon-inhibitor0.8200
CYP450 2D6 InhibitorNon-inhibitor0.9062
CYP450 2C19 InhibitorNon-inhibitor0.7375
CYP450 3A4 InhibitorNon-inhibitor0.9469
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.9369
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9717
Non-inhibitor0.8160
AMES ToxicityNon AMES toxic0.7287
CarcinogensCarcinogens 0.8331
Fish ToxicityHigh FHMT0.6516
Tetrahymena Pyriformis ToxicityLow TPT0.7420
Honey Bee ToxicityHigh HBT0.7333
BiodegradationNot ready biodegradable0.9819
Acute Oral ToxicityIII0.5468
Carcinogenicity (Three-class)Non-required0.6627
Model Value Unit
Absorption
Aqueous solubility-1.9808LogS
Caco-2 Permeability1.2163LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.7669LD50, mol/kg
Fish Toxicity1.7920pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.5112pIGC50, ug/L

Targets

Target Details

Glutathione S-transferase kappa 1

General Function:
Receptor binding
Specific Function:
Significant glutathione conjugating activity is found only with the model substrate, 1-chloro-2,4-dinitrobenzene (CDNB).
Gene Name:
GSTK1
Uniprot ID:
Q9Y2Q3
Molecular Weight:
25496.625 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase A5

General Function:
Glutathione transferase activity
Gene Name:
GSTA5
Uniprot ID:
Q7RTV2
Molecular Weight:
25721.725 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase Mu 1

General Function:
Protein homodimerization activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM1
Uniprot ID:
P09488
Molecular Weight:
25711.555 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase Mu 2

General Function:
Receptor binding
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM2
Uniprot ID:
P28161
Molecular Weight:
25744.395 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase Mu 3

General Function:
Protein homodimerization activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. May govern uptake and detoxification of both endogenous compounds and xenobiotics at the testis and brain blood barriers.
Gene Name:
GSTM3
Uniprot ID:
P21266
Molecular Weight:
26559.32 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase Mu 4

General Function:
Protein homodimerization activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Active on 1-chloro-2,4-dinitrobenzene.
Gene Name:
GSTM4
Uniprot ID:
Q03013
Molecular Weight:
25561.095 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase Mu 5

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTM5
Uniprot ID:
P46439
Molecular Weight:
25674.455 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase P

General Function:
S-nitrosoglutathione binding
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Regulates negatively CDK5 activity via p25/p35 translocation to prevent neurodegeneration.
Gene Name:
GSTP1
Uniprot ID:
P09211
Molecular Weight:
23355.625 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase omega-1

General Function:
Oxidoreductase activity
Specific Function:
Exhibits glutathione-dependent thiol transferase and dehydroascorbate reductase activities. Has S-(phenacyl)glutathione reductase activity. Has also glutathione S-transferase activity. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA) and dimethylarsonic acid.
Gene Name:
GSTO1
Uniprot ID:
P78417
Molecular Weight:
27565.6 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase omega-2

General Function:
Oxidoreductase activity
Specific Function:
Exhibits glutathione-dependent thiol transferase activity. Has high dehydroascorbate reductase activity and may contribute to the recycling of ascorbic acid. Participates in the biotransformation of inorganic arsenic and reduces monomethylarsonic acid (MMA).
Gene Name:
GSTO2
Uniprot ID:
Q9H4Y5
Molecular Weight:
28253.52 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase theta-1

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Acts on 1,2-epoxy-3-(4-nitrophenoxy)propane, phenethylisothiocyanate 4-nitrobenzyl chloride and 4-nitrophenethyl bromide. Displays glutathione peroxidase activity with cumene hydroperoxide.
Gene Name:
GSTT1
Uniprot ID:
P30711
Molecular Weight:
27334.755 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase theta-2

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a sulfatase activity.
Gene Name:
GSTT2
Uniprot ID:
P0CG29
Molecular Weight:
27505.775 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase theta-4

Uniprot ID:
A8MPT4
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Maleylacetoacetate isomerase

General Function:
Protein homodimerization activity
Specific Function:
Bifunctional enzyme showing minimal glutathione-conjugating activity with ethacrynic acid and 7-chloro-4-nitrobenz-2-oxa-1,3-diazole and maleylacetoacetate isomerase activity. Has also low glutathione peroxidase activity with T-butyl and cumene hydroperoxides. Is able to catalyze the glutathione dependent oxygenation of dichloroacetic acid to glyoxylic acid.
Gene Name:
GSTZ1
Uniprot ID:
O43708
Molecular Weight:
24212.005 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Microsomal glutathione S-transferase 2

General Function:
Leukotriene-c4 synthase activity
Specific Function:
Can catalyze the production of LTC4 from LTA4 and reduced glutathione. Can catalyze the conjugation of 1-chloro-2,4-dinitrobenzene with reduced glutathione.
Gene Name:
MGST2
Uniprot ID:
Q99735
Molecular Weight:
16620.4 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Microsomal glutathione S-transferase 3

General Function:
Peroxidase activity
Specific Function:
Also functions as a glutathione peroxidase.
Gene Name:
MGST3
Uniprot ID:
O14880
Molecular Weight:
16516.185 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Microsomal glutathione S-transferase 1

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Has a wide substrate specificity.
Gene Name:
MGST1
Uniprot ID:
P10620
Molecular Weight:
17598.45 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase A1

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA1
Uniprot ID:
P08263
Molecular Weight:
25630.785 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase A2

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles.
Gene Name:
GSTA2
Uniprot ID:
P09210
Molecular Weight:
25663.675 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol
Target Details

Glutathione S-transferase A3

General Function:
Glutathione transferase activity
Specific Function:
Conjugation of reduced glutathione to a wide number of exogenous and endogenous hydrophobic electrophiles. Catalyzes isomerization reactions that contribute to the biosynthesis of steroid hormones. Efficiently catalyze obligatory double-bond isomerizations of delta(5)-androstene-3,17-dione and delta(5)-pregnene-3,20-dione, precursors to testosterone and progesterone, respectively.
Gene Name:
GSTA3
Uniprot ID:
Q16772
Molecular Weight:
25301.355 Da
Mechanism of Action:
Trivalent antimony inhibits glutathione-S-transferases from human erythrocytes, reducing their detoxification ability.
References
  1. Wikipedia. Ethanol. Last Updated 15 May 2009. : http://en.wikipedia.org/wiki/Ethanol