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Showing NP-Card for 3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene (NP0328339)

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Record Information
Version2.0
Created at2022-09-12 11:43:40 UTC
Updated at2022-09-12 11:43:41 UTC
NP-MRD IDNP0328339
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
Description3-(Bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. 3-(Bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene is possibly neutral.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)


  Mrv1533004171500312D          

 14 13  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1434    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
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3D MOL for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)

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3D SDF for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)

  Mrv1533004171500312D          

 14 13  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -1.7309    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -3.5724    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -2.1434    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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0328339

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)=C(Cl)CCC(Cl)(CBr)C(Cl)=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3

> <INCHI_KEY>
IVWLPIDLFZKNHM-UHFFFAOYSA-N

> <FORMULA>
C10H14BrCl3

> <MOLECULAR_WEIGHT>
320.48

> <EXACT_MASS>
317.934447

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
27.170796194629492

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene

> <ALOGPS_LOGP>
4.58

> <JCHEM_LOGP>
4.812880198666666

> <ALOGPS_LOGS>
-5.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
70.42219999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.35e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)
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PDB for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)
HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4 Cl   UNK     0      -0.770   1.334   0.000  0.00  0.00          Cl+0
HETATM    5  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      -2.104  -3.231   0.000  0.00  0.00          Cl+0
HETATM    9  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -0.770  -6.668   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.564  -6.311   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       1.897  -4.001   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9   11                                             
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    2                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)
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SMILES for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)
CC(C)=C(Cl)CCC(Cl)(CBr)C(Cl)=C
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INCHI for NP0328339 (3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene)
InChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14BrCl3
Average Mass320.4800 Da
Monoisotopic Mass317.93445 Da
IUPAC Name3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
Traditional Name3-(bromomethyl)-2,3,6-trichloro-7-methylocta-1,6-diene
CAS Registry NumberNot Available
SMILES
CC(C)=C(Cl)CCC(Cl)(CBr)C(Cl)=C
InChI Identifier
InChI=1S/C10H14BrCl3/c1-7(2)9(13)4-5-10(14,6-11)8(3)12/h3-6H2,1-2H3
InChI KeyIVWLPIDLFZKNHM-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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassMonoterpenoids  
Direct ParentAcyclic monoterpenoids  
Alternative Parents
Substituents
  • Acyclic monoterpenoid
    • 

  • Chloroalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • 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
logP4.58ALOGPS
logP4.81ChemAxon
logS-5.6ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity70.42 m³·mol⁻¹ChemAxon
Polarizability27.17 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 Compound4554  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]