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Showing NP-Card for Butadiene-styrene rubber (NP0338499)

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Record Information
Version2.0
Created at2024-09-11 15:46:22 UTC
Updated at2024-09-11 15:46:22 UTC
NP-MRD IDNP0338499
Secondary Accession NumbersNone
Natural Product Identification
Common NameButadiene-styrene rubber
DescriptionButadiene-styrene rubber belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. Butadiene-styrene rubber is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338499 (Butadiene-styrene rubber)


  Mrv0541 02241221142D          

 12 11  0  0  0  0            999 V2000
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for NP0338499 (Butadiene-styrene rubber)

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3D SDF for NP0338499 (Butadiene-styrene rubber)

  Mrv0541 02241221142D          

 12 11  0  0  0  0            999 V2000
   -0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110    1.5984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255    0.3609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7399   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0255   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3110   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC=C.C=CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2

> <INCHI_KEY>
MTAZNLWOLGHBHU-UHFFFAOYSA-N

> <FORMULA>
C12H14

> <MOLECULAR_WEIGHT>
158.2396

> <EXACT_MASS>
158.109550448

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.17689835973596

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,3-diene; ethenylbenzene

> <JCHEM_LOGP>
2.709947884

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
35.744299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butadiene; styrene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338499 (Butadiene-styrene rubber)
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PDB for NP0338499 (Butadiene-styrene rubber)
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  C   UNK     0      -0.667  -0.385   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.001   0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.001  -0.385   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.181   2.984   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.514   2.214   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       7.514   0.674   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.848  -0.096   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.848  -1.636   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       7.514  -2.406   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.181  -1.636   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.181  -0.096   0.000  0.00  0.00           C+0
CONECT    1    2    3                                                       
CONECT    2    1                                                            
CONECT    3    1    4                                                       
CONECT    4    3                                                            
CONECT    5    6                                                            
CONECT    6    5    7                                                       
CONECT    7    6    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   22    0
END

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3D PDB for NP0338499 (Butadiene-styrene rubber)
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SMILES for NP0338499 (Butadiene-styrene rubber)
C=CC=C.C=CC1=CC=CC=C1
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INCHI for NP0338499 (Butadiene-styrene rubber)
InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2
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Synonyms
ValueSource
1,3-Butadiene, polymer with styreneHMDB
1,3-Butadiene-ethenylbenzene copolymerHMDB
1,3-Butadiene-styrene copolymerHMDB
1,3-Butadiene-styrene polymerHMDB
Afcolac b 101HMDB
AndrezHMDB
Benzene, ethenyl-, polymer with 1,3-butadieneHMDB
Benzene, ethenyl-, polymer with 1,3-butadiene, chlorinatedHMDB
Benzene, ethenyl-, polymer with 1,3-butadiene, ethoxylatedHMDB
Benzene, ethenyl-, polymer with 1,3-butadiene, hydrogenatedHMDB
Butadiene - styrene copolymerHMDB
Butadiene, styrene polymer, carboxy terminatedHMDB
Butadiene-styrene copolymerHMDB
Butadiene-styrene polymerHMDB
Butadiene-styrene resinHMDB
Butadiene-styrol copolymerHMDB
Butakon 85-71HMDB
Diarex 600HMDB
Dienol SHMDB
Dowtex TL 612HMDB
DuranitHMDB
Duranit 40HMDB
Edistir RB 268HMDB
Ethenylbenzene polymer with 1,3-butadieneHMDB
Ethenylbenzene polymer with 1,3-butadiene (9ci)HMDB
Goodrite 1800X73HMDB
Histyrene S 6FHMDB
Hycar LX 407HMDB
Hydrogenated styrene-butadiene polymerHMDB
Hydrogenated styrene/butadiene copolymerHMDB
Kopolymer butadien styrenovyHMDB
kro 1HMDB
kro 2HMDB
Litex caHMDB
Lytron 5202HMDB
Marbon 8000aHMDB
Marbon 9200HMDB
Nipol 407HMDB
Pharos 100.1HMDB
PlioflexHMDB
Pliolite 151HMDB
Pliolite 160HMDB
Pliolite 491HMDB
Pliolite 55bHMDB
Pliolite S 50HMDB
Pliolite S 5aHMDB
Pliolite S 5DHMDB
Pliolite S-5bHMDB
Pliolite S-5CHMDB
Pliolite S-5EHMDB
Pliolite S5HMDB
Poly(butadiene-CO-styrene)HMDB
Poly(styrene-CO-butadiene)HMDB
Polybutadiene-polystyrene copolymerHMDB
polyco 2410HMDB
polyco 2415HMDB
Polystyrene-block-polybutadiene-block-polystyreneHMDB
Polystyrene-polybutadieneHMDB
PS-SU2HMDB
Ricon 100HMDB
Ricon 109HMDB
Ricon 181HMDB
Ricon 182HMDB
Ricon 183HMDB
Ricon a-84HMDB
Rubber, butadiene-styreneHMDB
S6f Histyrene resinHMDB
SBSHMDB
SBS (Block polymer)HMDB
SBS CopolymerHMDB
SD 345 (Polymer)HMDB
Soil stabilizer 661HMDB
Solprene 300HMDB
Solprene 303HMDB
Styrene 1,3-butadiene polymerHMDB
Styrene and 1,3-butadiene polymer, chlorinatedHMDB
Styrene block polymer with 1,3-butadieneHMDB
Styrene polymer with 1,3-butadieneHMDB
Styrene, 1,3-butadiene polymerHMDB
Styrene, polymer with 1,3-butadieneHMDB
Styrene-1,3-butadiene copolymerHMDB
Styrene-butadiene block copolymerHMDB
Styrene-butadiene copolymerHMDB
Styrene-butadiene copolymersHMDB
Styrene-butadiene polymerHMDB
Synpol 1500HMDB
Thermoplastic 125HMDB
UP 1EHMDB
Vestyron hiHMDB
Butadiene-styrene rubberMeSH
Styrene-butadiene rubberMeSH
SBR ElastomerMeSH
Chemical FormulaC12H14
Average Mass158.2396 Da
Monoisotopic Mass158.10955 Da
IUPAC Namebuta-1,3-diene; ethenylbenzene
Traditional Name1,3-butadiene; styrene
CAS Registry NumberNot Available
SMILES
C=CC=C.C=CC1=CC=CC=C1
InChI Identifier
InChI=1S/C8H8.C4H6/c1-2-8-6-4-3-5-7-8;1-3-4-2/h2-7H,1H2;3-4H,1-2H2
InChI KeyMTAZNLWOLGHBHU-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 styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassStyrenes  
Direct ParentStyrenes  
Alternative Parents
Substituents
  • Styrene
    • 

  • Aromatic hydrocarbon
    • 

  • Cyclic olefin
    • 

  • Unsaturated aliphatic hydrocarbon
    • 

  • Unsaturated hydrocarbon
    • 

  • Olefin
    • 

  • Hydrocarbon
    • 

  • Aromatic homomonocyclic 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
logP2.71ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity35.74 m³·mol⁻¹ChemAxon
Polarizability12.18 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0032178  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB009039  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC19575  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound62697  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available