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Showing NP-Card for Vinyl chloride-vinylidene chloride copolymer (NP0338595)

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Record Information
Version2.0
Created at2024-09-11 16:16:32 UTC
Updated at2024-09-11 16:16:32 UTC
NP-MRD IDNP0338595
Secondary Accession NumbersNone
Natural Product Identification
Common NameVinyl chloride-vinylidene chloride copolymer
DescriptionVinyl chloride-vinylidene chloride copolymer, also known as saran, belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). Vinyl chloride-vinylidene chloride copolymer is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)


  Mrv0541 02241221412D          

  7  5  0  0  0  0            999 V2000
   -0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
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3D MOL for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)

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3D SDF for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)

  Mrv0541 02241221412D          

  7  5  0  0  0  0            999 V2000
   -0.7145    0.1375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7788    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1913   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0338595

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2

> <INCHI_KEY>
DHZSIQDUYCWNSB-UHFFFAOYSA-N

> <FORMULA>
C4H5Cl3

> <MOLECULAR_WEIGHT>
159.442

> <EXACT_MASS>
157.945683281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
7.551360942091483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1-dichloroethene; chloroethene

> <JCHEM_LOGP>
1.8611373029999998

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
30.375400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
vinyl chloride; vinylidene chloride

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)
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PDB for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cl   UNK     0      -1.334   0.257   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       0.000  -0.513   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   0.257   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0       7.824   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0       7.054   0.000   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       7.824  -1.334   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       5.514   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    5                                                            
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   10    0
END

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3D PDB for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)
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SMILES for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)
ClC=C.ClC(Cl)=C
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INCHI for NP0338595 (Vinyl chloride-vinylidene chloride copolymer)
InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2
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View in JSmol
Synonyms
ValueSource
SaranKegg
Saran F OF saranMeSH
Saran monofilament OF saranMeSH
BXBD-65MeSH
Chemical FormulaC4H5Cl3
Average Mass159.4420 Da
Monoisotopic Mass157.94568 Da
IUPAC Name1,1-dichloroethene; chloroethene
Traditional Namevinyl chloride; vinylidene chloride
CAS Registry NumberNot Available
SMILES
ClC=C.ClC(Cl)=C
InChI Identifier
InChI=1S/C2H2Cl2.C2H3Cl/c1-2(3)4;1-2-3/h1H2;2H,1H2
InChI KeyDHZSIQDUYCWNSB-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassKetene acetals  
Direct ParentKetene acetals  
Alternative Parents
Substituents
  • Ketene acetal or derivatives
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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
logP1.86ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.38 m³·mol⁻¹ChemAxon
Polarizability7.55 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032554  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB010457  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC18992  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62706  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available