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Showing NP-Card for tetrachloroacetone (NP0207174)

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Record Information
Version2.0
Created at2022-09-05 03:40:42 UTC
Updated at2022-09-05 03:40:42 UTC
NP-MRD IDNP0207174
Secondary Accession NumbersNone
Natural Product Identification
Common Nametetrachloroacetone
Description1,1,3,3-Tetrachloroacetone belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group. tetrachloroacetone is found in Asparagopsis armata. 1,1,3,3-Tetrachloroacetone is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0207174 (tetrachloroacetone)


  Mrv1533004161522002D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0207174 (tetrachloroacetone)

     RDKit          3D

 10  9  0  0  0  0  0  0  0  0999 V2000
   -0.0016   -1.0673    1.5870 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0659   -0.4160    0.5801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3442    0.1025    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -0.6220   -1.6341 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1716    1.8678   -0.1493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1875   -0.0850   -0.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3448    1.6909   -0.2391 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -0.8487    0.5997 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1762   -0.1922    0.6450 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1250   -0.4300   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  5  1  0
  3  2  1  0
  2  1  2  0
  2  6  1  0
  6  7  1  0
  6  8  1  0
  3  9  1  0
  6 10  1  0
M  END
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3D SDF for NP0207174 (tetrachloroacetone)


  Mrv1533004161522002D          

  8  7  0  0  0  0            999 V2000
    1.2375    2.1434    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    1.4289    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    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
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0207174

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC(Cl)C(=O)C(Cl)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H

> <INCHI_KEY>
DJWVKJAGMVZYFP-UHFFFAOYSA-N

> <FORMULA>
C3H2Cl4O

> <MOLECULAR_WEIGHT>
195.85

> <EXACT_MASS>
193.8859755

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
14.351491430447249

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,3,3-tetrachloropropan-2-one

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.6693364636666668

> <ALOGPS_LOGS>
-2.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.22446286407851

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.318980126034386

> <JCHEM_PKA_STRONGEST_BASIC>
-8.70926191108681

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
36.1464

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,3,3-tetrachloropropan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0207174 (tetrachloroacetone)

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PDB for NP0207174 (tetrachloroacetone)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1 Cl   UNK     0       2.310   4.001   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0      -0.000   2.667   0.000  0.00  0.00          Cl+0
HETATM    4  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       3.850   1.334   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
HETATM    8 Cl   UNK     0       0.000   0.000   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0207174 (tetrachloroacetone)
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SMILES for NP0207174 (tetrachloroacetone)
ClC(Cl)C(=O)C(Cl)Cl
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INCHI for NP0207174 (tetrachloroacetone)
InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H2Cl4O
Average Mass195.8500 Da
Monoisotopic Mass193.88598 Da
IUPAC Name1,1,3,3-tetrachloropropan-2-one
Traditional Name1,1,3,3-tetrachloropropan-2-one
CAS Registry NumberNot Available
SMILES
ClC(Cl)C(=O)C(Cl)Cl
InChI Identifier
InChI=1S/C3H2Cl4O/c4-2(5)1(8)3(6)7/h2-3H
InChI KeyDJWVKJAGMVZYFP-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Asparagopsis armataLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-chloroketones. These are organic compounds contaning a chlorine atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-chloroketones  
Alternative Parents
Substituents
  • Alpha-chloroketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.19ALOGPS
logP2.67ChemAxon
logS-2.3ALOGPS
pKa (Strongest Acidic)12.32ChemAxon
pKa (Strongest Basic)-8.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity36.15 m³·mol⁻¹ChemAxon
Polarizability14.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12436  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]