Showing metabocard for Bromobenzene-2,3-oxide (MMDBc0030045)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-17 23:51:50 UTC
Update Date2024-04-30 19:44:15 UTC
Metabolite IDMMDBc0030045
Metabolite Identification
Common NameBromobenzene-2,3-oxide
DescriptionBromobenzene-2,3-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:0x00007fecdc02ed58>

Structure #1
  Mrv0541 02241207002D          

  8  9  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  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:0x00007fecdc02ed58>

HMDB0060446
     RDKit          3D
Bromobenzene-2,3-oxide
 13 14  0  0  0  0  0  0  0  0999 V2000
    3.2839    0.0225    0.2457 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.0961    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.2034   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.3085   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.2449   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.0388    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.6735   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.1220    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    2.0762   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.2251   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.2698   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.7148    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.8973    0.9784 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  6  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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3D SDF for #<Metabolite:0x00007fecdc02ed58>

Structure #1
  Mrv0541 02241207002D          

  8  9  0  0  0  0            999 V2000
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  2  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  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>
MMDBc0030045

> <DATABASE_NAME>
MIME

> <SMILES>
BrC1=CC=CC2OC12

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

> <INCHI_KEY>
RLBVUCNBWFGERE-UHFFFAOYSA-N

> <FORMULA>
C6H5BrO

> <MOLECULAR_WEIGHT>
173.007

> <EXACT_MASS>
171.952377429

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.809231447457757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.45

> <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>
-4.2706719995100695

> <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 2,3-oxide

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fecdc02ed58>

HMDB0060446
     RDKit          3D
Bromobenzene-2,3-oxide
 13 14  0  0  0  0  0  0  0  0999 V2000
    3.2839    0.0225    0.2457 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.3648    0.0961    0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7341    1.2034   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.3085   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4411    0.2449   -0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8341   -1.0388    0.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0991   -1.6735   -0.7652 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560   -1.1220    0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586    2.0762   -0.4403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2224    2.2251   -0.6534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5410    0.2698   -0.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974   -1.7148    0.8740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0514   -1.8973    0.9784 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  2  1  0
  8  6  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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PDB for #<Metabolite:0x00007fecdc02ed58>

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       5.335   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001   0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7 Br   UNK     0       4.001  -0.770   0.000  0.00  0.00          Br+0
HETATM    8  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    4    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:0x00007fecdc02ed58>

COMPND    HMDB0060446
HETATM    1 BR1  UNL     1       3.284   0.022   0.246  1.00  0.00          BR  
HETATM    2  C1  UNL     1       1.365   0.096   0.096  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.734   1.203  -0.245  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.714   1.309  -0.369  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.441   0.245  -0.125  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.834  -1.039   0.269  1.00  0.00           C  
HETATM    7  O1  UNL     1      -0.099  -1.674  -0.765  1.00  0.00           O  
HETATM    8  C6  UNL     1       0.556  -1.122   0.343  1.00  0.00           C  
HETATM    9  H1  UNL     1       1.359   2.076  -0.440  1.00  0.00           H  
HETATM   10  H2  UNL     1      -1.222   2.225  -0.653  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.541   0.270  -0.207  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.497  -1.715   0.874  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.051  -1.897   0.978  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4    9
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    8   12
CONECT    7    8
CONECT    8   13
END
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SMILES for #<Metabolite:0x00007fecdc02ed58>

BrC1=CC=CC2OC12
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INCHI for #<Metabolite:0x00007fecdc02ed58>

InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
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Synonyms
ValueSource
Bromobenzene-2,3-epoxideKegg
Bromobenzene 2,3-oxideHMDB
Molecular FormulaC6H5BrO
Average Mass173.007
Monoisotopic Mass171.952377429
IUPAC Name2-bromo-7-oxabicyclo[4.1.0]hepta-2,4-diene
Traditional Namebromobenzene 2,3-oxide
CAS Registry Number71942-12-6
SMILES
BrC1=CC=CC2OC12
InChI Identifier
InChI=1S/C6H5BrO/c7-4-2-1-3-5-6(4)8-5/h1-3,5-6H
InChI KeyRLBVUCNBWFGERE-UHFFFAOYSA-N