Showing metabocard for Benzyl chloride (MMDBc0047667)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-19 15:36:51 UTC
Update Date2025-01-16 09:39:15 UTC
Metabolite IDMMDBc0047667
Metabolite Identification
Common NameBenzyl chloride
DescriptionBenzyl chloride belongs to the family of Substituted Benzenes. These are aromatic compounds containing a benzene substituted at one or more positions.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007fca3027ff68>

 
  Mrv1652305271900032D          
 
  8  8  0  0  0  0            999 V2000
    8.2087  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815  -11.0962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007fca3027ff68>

HMDB0059882
     RDKit          3D
Benzyl chloride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9636   -0.2392   -1.3645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.1255    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.0418    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    1.1746   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    1.2738   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.1472   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.0672   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.1753    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.7049    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -1.0623    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    2.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.2643   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1965   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.9782   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.1302    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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3D SDF for #<Metabolite:0x00007fca3027ff68>

 
  Mrv1652305271900032D          
 
  8  8  0  0  0  0            999 V2000
    8.2087  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2087  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -12.3337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6377  -11.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9232  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3669  -10.6837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0815  -11.0962    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0047667

> <DATABASE_NAME>
MIME

> <SMILES>
ClCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2

> <INCHI_KEY>
KCXMKQUNVWSEMD-UHFFFAOYSA-N

> <FORMULA>
C7H7Cl

> <MOLECULAR_WEIGHT>
126.583

> <EXACT_MASS>
126.023627931

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.005316039862587

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(chloromethyl)benzene

> <ALOGPS_LOGP>
2.51

> <JCHEM_LOGP>
2.560487904666667

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.9249

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007fca3027ff68>

HMDB0059882
     RDKit          3D
Benzyl chloride
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.9636   -0.2392   -1.3645 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1738   -0.1255    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6941   -0.0418    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544    1.1746   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3217    1.2738   -0.1332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162    0.1472   -0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4715   -1.0672   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0920   -1.1753    0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5911    0.7049    0.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4572   -1.0623    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7038    2.0585    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7905    2.2643   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1940    0.1965   -0.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0531   -1.9782   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4009   -2.1302    0.1702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  2 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
M  END
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PDB for #<Metabolite:0x00007fca3027ff68>

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0      15.323 -20.713   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.323 -22.253   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.657 -23.023   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.990 -22.253   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      17.990 -20.713   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.657 -19.943   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      19.352 -19.943   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0      20.685 -20.713   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for #<Metabolite:0x00007fca3027ff68>

COMPND    HMDB0059882
HETATM    1 CL1  UNL     1       2.964  -0.239  -1.365  1.00  0.00          CL  
HETATM    2  C1  UNL     1       2.174  -0.126   0.225  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.694  -0.042   0.097  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.054   1.175  -0.013  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.322   1.274  -0.133  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.116   0.147  -0.147  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.471  -1.067  -0.036  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.092  -1.175   0.084  1.00  0.00           C  
HETATM    9  H1  UNL     1       2.591   0.705   0.839  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.457  -1.062   0.779  1.00  0.00           H  
HETATM   11  H3  UNL     1       0.704   2.059   0.000  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.790   2.264  -0.219  1.00  0.00           H  
HETATM   13  H5  UNL     1      -3.194   0.197  -0.240  1.00  0.00           H  
HETATM   14  H6  UNL     1      -2.053  -1.978  -0.043  1.00  0.00           H  
HETATM   15  H7  UNL     1       0.401  -2.130   0.170  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    9   10
CONECT    3    4    4    8
CONECT    4    5   11
CONECT    5    6    6   12
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8   15
END
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SMILES for #<Metabolite:0x00007fca3027ff68>

ClCC1=CC=CC=C1
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INCHI for #<Metabolite:0x00007fca3027ff68>

InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
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Synonyms
ValueSource
alpha-ChlorotolueneChEBI
alpha-ChlortoluolChEBI
BenzylchloridChEBI
Chlorure de benzyleChEBI
Omega-chlorotolueneChEBI
a-ChlorotolueneGenerator
Α-chlorotolueneGenerator
a-ChlortoluolGenerator
Α-chlortoluolGenerator
Benzyl chloride, 14C-labeledHMDB
Molecular FormulaC7H7Cl
Average Mass126.583
Monoisotopic Mass126.023627931
IUPAC Name(chloromethyl)benzene
Traditional Namebenzyl chloride
CAS Registry NumberNot Available
SMILES
ClCC1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7Cl/c8-6-7-4-2-1-3-5-7/h1-5H,6H2
InChI KeyKCXMKQUNVWSEMD-UHFFFAOYSA-N