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Showing metabocard for Tin chloride (SnCl4) (HMDB0036546)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 21:41:59 UTC
Update Date2022-03-07 02:54:57 UTC
HMDB IDHMDB0036546
Secondary Accession Numbers
  • HMDB36546
Metabolite Identification
Common NameTin chloride (SnCl4)
DescriptionTin chloride (SnCl4) belongs to the class of inorganic compounds known as post-transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a post-transition metal. Based on a literature review a significant number of articles have been published on Tin chloride (SnCl4).
Structure
Data?1563862887
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0036546 (Tin chloride (SnCl4))


  Mrv1652306061823322D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
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3D MOL for HMDB0036546 (Tin chloride (SnCl4))

HMDB0036546
     RDKit          3D
Tin chloride (SnCl4)
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.8998   -0.9379   -1.0320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.0145   -0.0047 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -0.2413    2.3323    0.0923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.5236   -1.2287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.8562    2.1731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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3D SDF for HMDB0036546 (Tin chloride (SnCl4))


  Mrv1652306061823322D          

  5  4  0  0  0  0            999 V2000
    0.8250   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 Sn  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0036546

> <DATABASE_NAME>
hmdb

> <SMILES>
Cl[Sn](Cl)(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4

> <INCHI_KEY>
HPGGPRDJHPYFRM-UHFFFAOYSA-J

> <FORMULA>
Cl4Sn

> <MOLECULAR_WEIGHT>
260.52

> <EXACT_MASS>
259.777607399

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
2.3881688999999993

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tin(4+) ion tetrachloride

> <ALOGPS_LOGP>
2.62

> <JCHEM_LOGP>
0.6123387216666667

> <ALOGPS_LOGS>
-1.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-7.000000000000001

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
5.6156

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.37e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tin(4+) ion tetrachloride

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0036546 (Tin chloride (SnCl4))

HMDB0036546
     RDKit          3D
Tin chloride (SnCl4)
  5  4  0  0  0  0  0  0  0  0999 V2000
   -1.8998   -0.9379   -1.0320 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0097   -0.0145   -0.0047 Sn  0  0  0  0  0  4  0  0  0  0  0  0
   -0.2413    2.3323    0.0923 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.5236   -1.2287 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2187   -0.8562    2.1731 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
M  END
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PDB for HMDB0036546 (Tin chloride (SnCl4))

HEADER    PROTEIN                                 06-JUN-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-JUN-18         0                                  
HETATM    1 Cl   UNK     0       1.540  -1.540   0.000  0.00  0.00          Cl+0
HETATM    2 Sn   UNK     0       1.540   0.000   0.000  0.00  0.00          Sn+0
HETATM    3 Cl   UNK     0       1.540   1.540   0.000  0.00  0.00          Cl+0
HETATM    4 Cl   UNK     0       3.080   0.000   0.000  0.00  0.00          Cl+0
HETATM    5 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    5                                             
CONECT    3    2                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END
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3D PDB for HMDB0036546 (Tin chloride (SnCl4))

COMPND    HMDB0036546
HETATM    1 CL1  UNL     1      -1.900  -0.938  -1.032  1.00  0.00          CL  
HETATM    2 SN1  UNL     1      -0.010  -0.015  -0.005  1.00  0.00          SN  
HETATM    3 CL2  UNL     1      -0.241   2.332   0.092  1.00  0.00          CL  
HETATM    4 CL3  UNL     1       1.932  -0.524  -1.229  1.00  0.00          CL  
HETATM    5 CL4  UNL     1       0.219  -0.856   2.173  1.00  0.00          CL  
CONECT    1    2
CONECT    2    3    4    5
END
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SMILES for HMDB0036546 (Tin chloride (SnCl4))

Cl[Sn](Cl)(Cl)Cl
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INCHI for HMDB0036546 (Tin chloride (SnCl4))

InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Anhydrous tin tetrachlorideHMDB
Fascat 4400HMDB
Libavius fuming spiritHMDB
Libavius' fuming spiritHMDB
SNCL4HMDB
StagnoHMDB
stagno (tetracloruro Di)HMDB
Stannic chlorideHMDB
Stannic chloride fumingHMDB
Stannic chloride, anhydrousHMDB
Stannic tetrachlorideHMDB
tetrachloro-StannaneHMDB
TetrachlorostannaneHMDB
Tetrachlorostannane, 9ciHMDB
TetrachlorotinHMDB
Tin (IV) chloride anhydrousHMDB
Tin chloride (1:4)HMDB
Tin chloride (SNCL4) (8ci)HMDB
Tin chloride, fumingHMDB
Tin chloride, fuming (dot)HMDB
Tin perchlorideHMDB
Tin perchloride(dot)HMDB
Tin tetrachlorideHMDB
Tin tetrachloride, anhydrousHMDB
Tin(IV) chlorideHMDB
Tin(IV) chloride (1:4)HMDB
Tin(IV) tetrachlorideHMDB
TintetrachlorideHMDB
ZinntetrachloridHMDB
Chemical FormulaCl4Sn
Average Molecular Weight260.52
Monoisotopic Molecular Weight259.777607399
IUPAC Nametin(4+) ion tetrachloride
Traditional Nametin(4+) ion tetrachloride
CAS Registry Number7646-78-8
SMILES
Cl[Sn](Cl)(Cl)Cl
InChI Identifier
InChI=1S/4ClH.Sn/h4*1H;/q;;;;+4/p-4
InChI KeyHPGGPRDJHPYFRM-UHFFFAOYSA-J
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as post-transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a post-transition metal.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassPost-transition metal salts
Sub ClassPost-transition metal chlorides
Direct ParentPost-transition metal chlorides
Alternative Parents
Substituents
  • Post-transition metal chloride
  • Inorganic chloride salt
  • Inorganic tin salt
  • Inorganic salt
Molecular FrameworkNot Available
External DescriptorsNot Available
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial applicationBiological role
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-33 °CNot Available
Boiling Point114.00 to 115.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility418800 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP-0.733 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility7.37 g/LALOGPS
logP2.62ALOGPS
logP0.61ChemAxon
logS-1.6ALOGPS
pKa (Strongest Acidic)-7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity5.62 m³·mol⁻¹ChemAxon
Polarizability2.39 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+85.032859911
AllCCS[M+H-H2O]+83.532859911
AllCCS[M+NH4]+86.432859911
AllCCS[M+Na]+86.832859911
AllCCS[M-H]-185.732859911
AllCCS[M+Na-2H]-190.032859911
AllCCS[M+HCOO]-194.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid265.6 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1320.2 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid550.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid231.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid433.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid259.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid432.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid552.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)667.7 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid910.5 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid314.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1022.3 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid378.5 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid435.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate825.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA486.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water317.4 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tin chloride (SnCl4) GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 10V, Positive-QTOFsplash10-014i-0090000000-1a2b45f4068735d1081d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 20V, Positive-QTOFsplash10-014i-0090000000-1a2b45f4068735d1081d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 40V, Positive-QTOFsplash10-014i-0090000000-1a2b45f4068735d1081d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 10V, Negative-QTOFsplash10-014i-0090000000-668e82a5fb515d5ecb6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 20V, Negative-QTOFsplash10-014i-0090000000-668e82a5fb515d5ecb6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 40V, Negative-QTOFsplash10-014i-0090000000-668e82a5fb515d5ecb6a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 10V, Positive-QTOFsplash10-03di-0090000000-3078023e2a650e944fa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 20V, Positive-QTOFsplash10-03di-0090000000-3078023e2a650e944fa02021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tin chloride (SnCl4) 40V, Positive-QTOFsplash10-00di-0090000000-c0b439961d0594eb33082021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB015449
KNApSAcK IDNot Available
Chemspider ID22707
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkTin chloride
METLIN IDNot Available
PubChem Compound24287
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1289601
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .