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Showing metabocard for 9-(Chloromethyl)anthracene (HMDB0247574)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:34:42 UTC
Update Date2021-09-26 22:57:20 UTC
HMDB IDHMDB0247574
Secondary Accession NumbersNone
Metabolite Identification
Common Name9-(Chloromethyl)anthracene
Description9-(Chloromethyl)anthracene belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings. Based on a literature review a significant number of articles have been published on 9-(Chloromethyl)anthracene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 9-(chloromethyl)anthracene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 9-(Chloromethyl)anthracene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247574 (9-(Chloromethyl)anthracene)


  Mrv1652309112102342D          

 16 18  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    1.2375    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
    2.8579    2.4750    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  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247574 (9-(Chloromethyl)anthracene)

HMDB0247574
     RDKit          3D
9-(Chloromethyl)anthracene
 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.2276   -3.3281   -1.2637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.4619    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.0092    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.4831   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -1.3217   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -0.8812   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4700   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.3580   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.8762   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.7473   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.2419    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    2.0930    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    1.6590    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    0.3189    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.5881    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1205    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.6785    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -2.9056    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.3794   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.6122   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.8722   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4262   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.8041   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.1762   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.3903    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.0375    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -1.6263    0.4341 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  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  9  4  1  0
 16 11  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
Download

3D SDF for HMDB0247574 (9-(Chloromethyl)anthracene)


  Mrv1652309112102342D          

 16 18  0  0  0  0            999 V2000
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    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
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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    1.2375    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
    2.8579    2.4750    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  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
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247574

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCC1=C2C=CC=CC2=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2

> <INCHI_KEY>
PCVRSXXPGXRVEZ-UHFFFAOYSA-N

> <FORMULA>
C15H11Cl

> <MOLECULAR_WEIGHT>
226.7

> <EXACT_MASS>
226.0549281

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
24.614279221654478

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-(chloromethyl)anthracene

> <ALOGPS_LOGP>
5.07

> <JCHEM_LOGP>
4.539441418

> <ALOGPS_LOGS>
-7.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
68.82530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-chloromethylanthracene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0247574 (9-(Chloromethyl)anthracene)

HMDB0247574
     RDKit          3D
9-(Chloromethyl)anthracene
 27 29  0  0  0  0  0  0  0  0999 V2000
   -0.2276   -3.3281   -1.2637 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3462   -2.4619    0.3085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.0092    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0971   -0.4831   -0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1938   -1.3217   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4947   -0.8812   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6993    0.4700   -0.4194 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.3580   -0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    0.8762   -0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    1.7473   -0.1414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0182    1.2419    0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0883    2.0930    0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3780    1.6590    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5995    0.3189    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5326   -0.5881    0.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2491   -0.1205    0.1738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3113   -2.6785    0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4889   -2.9056    0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0310   -2.3794   -0.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -1.6122   -0.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6868    0.8722   -0.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4262   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3864    2.8041   -0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    3.1762   -0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1961    2.3903    0.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6042   -0.0375    0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7466   -1.6263    0.4341 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  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  3  1  0
  9  4  1  0
 16 11  1  0
  2 17  1  0
  2 18  1  0
  5 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
 10 23  1  0
 12 24  1  0
 13 25  1  0
 14 26  1  0
 15 27  1  0
M  END
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PDB for HMDB0247574 (9-(Chloromethyl)anthracene)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   16 Cl   UNK     0       5.335   4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   14                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8                                                       
CONECT    8    7    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13    4   15                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   36    0
END
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3D PDB for HMDB0247574 (9-(Chloromethyl)anthracene)

COMPND    HMDB0247574
HETATM    1 CL1  UNL     1      -0.228  -3.328  -1.264  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -0.346  -2.462   0.309  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.188  -1.009   0.141  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.097  -0.483  -0.039  1.00  0.00           C  
HETATM    5  C4  UNL     1       2.194  -1.322  -0.099  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.495  -0.881  -0.286  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.699   0.470  -0.419  1.00  0.00           C  
HETATM    8  C7  UNL     1       2.629   1.358  -0.367  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.337   0.876  -0.178  1.00  0.00           C  
HETATM   10  C9  UNL     1       0.278   1.747  -0.141  1.00  0.00           C  
HETATM   11  C10 UNL     1      -1.018   1.242   0.034  1.00  0.00           C  
HETATM   12  C11 UNL     1      -2.088   2.093   0.058  1.00  0.00           C  
HETATM   13  C12 UNL     1      -3.378   1.659   0.213  1.00  0.00           C  
HETATM   14  C13 UNL     1      -3.599   0.319   0.349  1.00  0.00           C  
HETATM   15  C14 UNL     1      -2.533  -0.588   0.331  1.00  0.00           C  
HETATM   16  C15 UNL     1      -1.249  -0.120   0.174  1.00  0.00           C  
HETATM   17  H1  UNL     1      -1.311  -2.678   0.780  1.00  0.00           H  
HETATM   18  H2  UNL     1       0.489  -2.906   0.928  1.00  0.00           H  
HETATM   19  H3  UNL     1       2.031  -2.379  -0.007  1.00  0.00           H  
HETATM   20  H4  UNL     1       4.282  -1.612  -0.316  1.00  0.00           H  
HETATM   21  H5  UNL     1       4.687   0.872  -0.566  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.751   2.426  -0.470  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.386   2.804  -0.239  1.00  0.00           H  
HETATM   24  H8  UNL     1      -1.869   3.176  -0.056  1.00  0.00           H  
HETATM   25  H9  UNL     1      -4.196   2.390   0.225  1.00  0.00           H  
HETATM   26  H10 UNL     1      -4.604  -0.037   0.473  1.00  0.00           H  
HETATM   27  H11 UNL     1      -2.747  -1.626   0.434  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   17   18
CONECT    3    4    4   16
CONECT    4    5    9
CONECT    5    6    6   19
CONECT    6    7   20
CONECT    7    8    8   21
CONECT    8    9   22
CONECT    9   10   10
CONECT   10   11   23
CONECT   11   12   12   16
CONECT   12   13   24
CONECT   13   14   14   25
CONECT   14   15   26
CONECT   15   16   16   27
END
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SMILES for HMDB0247574 (9-(Chloromethyl)anthracene)

ClCC1=C2C=CC=CC2=CC2=CC=CC=C12
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INCHI for HMDB0247574 (9-(Chloromethyl)anthracene)

InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
9-ChloromethylanthraceneHMDB
Chemical FormulaC15H11Cl
Average Molecular Weight226.7
Monoisotopic Molecular Weight226.0549281
IUPAC Name9-(chloromethyl)anthracene
Traditional Name9-chloromethylanthracene
CAS Registry NumberNot Available
SMILES
ClCC1=C2C=CC=CC2=CC2=CC=CC=C12
InChI Identifier
InChI=1S/C15H11Cl/c16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15/h1-9H,10H2
InChI KeyPCVRSXXPGXRVEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
KingdomOrganic compounds
Super ClassBenzenoids
ClassAnthracenes
Sub ClassNot Available
Direct ParentAnthracenes
Alternative Parents
Substituents
  • Anthracene
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP5.07ALOGPS
logP4.54ChemAxon
logS-7.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity68.83 m³·mol⁻¹ChemAxon
Polarizability24.61 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M-2H]-177.07230932474
DeepCCS[M+Na]+152.33130932474
AllCCS[M+H]+147.532859911
AllCCS[M+H-H2O]+143.332859911
AllCCS[M+NH4]+151.432859911
AllCCS[M+Na]+152.532859911
AllCCS[M-H]-148.432859911
AllCCS[M+Na-2H]-147.632859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
9-(Chloromethyl)anthraceneClCC1=C2C=CC=CC2=CC2=CC=CC=C122850.3Standard polar33892256
9-(Chloromethyl)anthraceneClCC1=C2C=CC=CC2=CC2=CC=CC=C122121.6Standard non polar33892256
9-(Chloromethyl)anthraceneClCC1=C2C=CC=CC2=CC2=CC=CC=C122166.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 9-(Chloromethyl)anthracene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-1920000000-f7d8e80c6c380a95a30d2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 9-(Chloromethyl)anthracene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 10V, Positive-QTOFsplash10-004i-0090000000-ed93e2ed675c1d7353dd2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 20V, Positive-QTOFsplash10-0006-0900000000-3844563bcdb260d961f42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 40V, Positive-QTOFsplash10-0006-0900000000-ae27d57203de302847952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 10V, Negative-QTOFsplash10-004i-0090000000-3e1aee05de5a4a6c55a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 20V, Negative-QTOFsplash10-004i-0090000000-3e1aee05de5a4a6c55a52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 9-(Chloromethyl)anthracene 40V, Negative-QTOFsplash10-004i-0090000000-3e1aee05de5a4a6c55a52021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID30010
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound32385
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]