Showing metabocard for Bromobenzene-3,4-oxide (MMDBc0030046)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:51:53 UTC
Update Date2024-04-30 19:44:17 UTC
Metabolite IDMMDBc0030046
Metabolite Identification
Common NameBromobenzene-3,4-oxide
DescriptionBromobenzene-3,4-oxide is a member of the chemical class known as Organic Compounds. These are compounds containing at least one carbon atom.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f923c492c28>

Structure #1
  Mrv0541 02241207002D          

  8  9  0  0  0  0            999 V2000
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f923c492c28>

HMDB0060448
     RDKit          3D
Bromobenzene-3,4-oxide
 13 14  0  0  0  0  0  0  0  0999 V2000
    3.3523   -0.3464   -0.0820 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.1490   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.1929   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -1.0993   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -0.4958   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.2090    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.3534    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.1720    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1631   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.9943    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.3292    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.3471    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    2.0303    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  4  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007f923c492c28>

Structure #1
  Mrv0541 02241207002D          

  8  9  0  0  0  0            999 V2000
    1.9053    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6197    2.0625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030046

> <DATABASE_NAME>
MIME

> <SMILES>
BrC1=CC2OC2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H

> <INCHI_KEY>
FVTNDWDQRAAPCD-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.838836999734326

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.356936083

> <ALOGPS_LOGS>
-1.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.262807081544862

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
36.5863

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromobenzene 3,4-oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f923c492c28>

HMDB0060448
     RDKit          3D
Bromobenzene-3,4-oxide
 13 14  0  0  0  0  0  0  0  0999 V2000
    3.3523   -0.3464   -0.0820 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4385   -0.1490   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6351   -1.1929   -0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8475   -1.0993   -0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -0.4958   -1.1586 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3917    0.2090    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4846    1.3534    0.1591 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271    1.1720    0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965   -2.1631   -0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3405   -1.9943    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4112    0.3292    0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9037    2.3471    0.2648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837    2.0303    0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  2  1  0
  6  4  1  0
  3  9  1  0
  4 10  1  0
  6 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for #<Metabolite:0x00007f923c492c28>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       3.557   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.223   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.223   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.557   3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.889   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.889   3.080   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       4.890   3.850   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0      -0.445   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    7                                                  
CONECT    5    2    6    8                                                  
CONECT    6    3    5    8                                                  
CONECT    7    4                                                            
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   18    0
END
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3D PDB for #<Metabolite:0x00007f923c492c28>

COMPND    HMDB0060448
HETATM    1 BR1  UNL     1       3.352  -0.346  -0.082  1.00  0.00          BR  
HETATM    2  C1  UNL     1       1.439  -0.149  -0.026  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.635  -1.193  -0.113  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.848  -1.099  -0.075  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.454  -0.496  -1.159  1.00  0.00           O  
HETATM    6  C4  UNL     1      -1.392   0.209   0.064  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.485   1.353   0.159  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.827   1.172   0.116  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.096  -2.163  -0.217  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.340  -1.994   0.374  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.411   0.329   0.504  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.904   2.347   0.265  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.484   2.030   0.188  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4    9
CONECT    4    5    6   10
CONECT    5    6
CONECT    6    7   11
CONECT    7    8    8   12
CONECT    8   13
END
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SMILES for #<Metabolite:0x00007f923c492c28>

BrC1=CC2OC2C=C1
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INCHI for #<Metabolite:0x00007f923c492c28>

InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H
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Synonyms
ValueSource
Bromobenzene-3,4-epoxideKegg
Bromobenzene 3,4-oxideHMDB
Molecular FormulaC6H5BrO
Average Mass173.007
Monoisotopic Mass171.952377429
IUPAC Name3-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
Traditional Namebromobenzene 3,4-oxide
CAS Registry Number51981-75-0
SMILES
BrC1=CC2OC2C=C1
InChI Identifier
InChI=1S/C6H5BrO/c7-4-1-2-5-6(3-4)8-5/h1-3,5-6H
InChI KeyFVTNDWDQRAAPCD-UHFFFAOYSA-N