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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:56:45 UTC

Update Date

2021-09-26 23:00:20 UTC

HMDB ID

HMDB0249435

Secondary Accession Numbers

None

Metabolite Identification

Common Name

BULAN

Description

BULAN belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups. Based on a literature review a small amount of articles have been published on BULAN. This compound has been identified in human blood as reported by (PMID: 31557052 ). Bulan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically BULAN 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0249435
     RDKit          3D
BULAN
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1159   -2.3739    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.3920   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.3685    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.3876   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    0.9911   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.7195    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    3.0401    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.6878   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    5.3739   -1.0820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    3.0130   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.6902   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.2709   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.3888   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.6257    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -0.6779    1.3202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.2002    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.3061    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.3589    1.6353 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0560   -1.3126    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.4000    2.4437 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8556   -1.8226    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.9941   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.1302    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.3740   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.7444   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.3918   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.7797   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.1447    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.5194    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    3.5158   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.1927   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.8812   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.0178   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.8004    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.9468    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 11  5  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
M  CHG  2  19   1  21  -1
M  END

  Mrv1652309112105572D          

 21 22  0  0  0  0            999 V2000
    0.0000    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
    1.4289    0.0000    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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    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
    2.1434   -3.7125    0.0000 Cl  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
    2.8579    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
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    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
    5.0013    1.2375    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  3  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
    2.1434    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  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
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
 15 18  1  0  0  0  0
  3 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  CHG  2  19   1  21  -1
M  END
> <DATABASE_ID>
HMDB0249435

> <DATABASE_NAME>
hmdb

> <SMILES>
CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3

> <INCHI_KEY>
SXLBEAVIHFLZQB-UHFFFAOYSA-N

> <FORMULA>
C16H15Cl2NO2

> <MOLECULAR_WEIGHT>
324.2

> <EXACT_MASS>
323.0479841

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
32.31381362627123

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene

> <ALOGPS_LOGP>
5.55

> <JCHEM_LOGP>
5.687932536666667

> <ALOGPS_LOGS>
-6.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.635525438066498

> <JCHEM_POLAR_SURFACE_AREA>
43.14

> <JCHEM_REFRACTIVITY>
84.07000000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.10e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249435
     RDKit          3D
BULAN
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1159   -2.3739    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.3920   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.3685    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.3876   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    0.9911   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.7195    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    3.0401    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.6878   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    5.3739   -1.0820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    3.0130   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.6902   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.2709   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.3888   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.6257    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -0.6779    1.3202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.2002    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.3061    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.3589    1.6353 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0560   -1.3126    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.4000    2.4437 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8556   -1.8226    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.9941   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.1302    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.3740   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.7444   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.3918   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.7797   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.1447    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.5194    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    3.5158   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.1927   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.8812   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.0178   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.8004    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.9468    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 11  5  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
M  CHG  2  19   1  21  -1
M  END

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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   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       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   18 Cl   UNK     0       9.336   2.310   0.000  0.00  0.00          Cl+0
HETATM   19  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+1
HETATM   20  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O-1
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   19                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8                                                            
CONECT   12    4   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
CONECT   18   15                                                            
CONECT   19    3   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
MASTER        0    0    0    0    0    0    0    0   21    0   44    0
END

COMPND    HMDB0249435
HETATM    1  C1  UNL     1      -3.116  -2.374   0.203  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.203  -1.392  -0.456  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.823  -1.369   0.232  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.003  -0.388  -0.475  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.396   0.991  -0.564  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.044   1.719   0.435  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.383   3.040   0.275  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.082   3.688  -0.905  1.00  0.00           C  
HETATM    9 CL1  UNL     1      -1.526   5.374  -1.082  1.00  0.00          CL  
HETATM   10  C9  UNL     1      -0.446   3.013  -1.913  1.00  0.00           C  
HETATM   11  C10 UNL     1      -0.120   1.690  -1.723  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.408  -0.449  -0.000  1.00  0.00           C  
HETATM   13  C12 UNL     1       2.298  -1.271  -0.656  1.00  0.00           C  
HETATM   14  C13 UNL     1       3.621  -1.389  -0.306  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.042  -0.626   0.766  1.00  0.00           C  
HETATM   16 CL2  UNL     1       5.702  -0.678   1.320  1.00  0.00          CL  
HETATM   17  C15 UNL     1       3.165   0.200   1.431  1.00  0.00           C  
HETATM   18  C16 UNL     1       1.852   0.306   1.070  1.00  0.00           C  
HETATM   19  N1  UNL     1      -0.935  -1.359   1.635  1.00  0.00           N1+
HETATM   20  O1  UNL     1      -2.056  -1.313   2.233  1.00  0.00           O  
HETATM   21  O2  UNL     1       0.146  -1.400   2.444  1.00  0.00           O1-
HETATM   22  H1  UNL     1      -3.856  -1.823   0.805  1.00  0.00           H  
HETATM   23  H2  UNL     1      -3.701  -2.994  -0.525  1.00  0.00           H  
HETATM   24  H3  UNL     1      -2.555  -3.130   0.828  1.00  0.00           H  
HETATM   25  H4  UNL     1      -2.618  -0.374  -0.532  1.00  0.00           H  
HETATM   26  H5  UNL     1      -2.004  -1.744  -1.491  1.00  0.00           H  
HETATM   27  H6  UNL     1      -0.405  -2.392  -0.039  1.00  0.00           H  
HETATM   28  H7  UNL     1       0.041  -0.780  -1.548  1.00  0.00           H  
HETATM   29  H8  UNL     1      -1.243   1.145   1.322  1.00  0.00           H  
HETATM   30  H9  UNL     1      -1.884   3.519   1.107  1.00  0.00           H  
HETATM   31  H10 UNL     1      -0.203   3.516  -2.853  1.00  0.00           H  
HETATM   32  H11 UNL     1       0.389   1.193  -2.560  1.00  0.00           H  
HETATM   33  H12 UNL     1       1.972  -1.881  -1.510  1.00  0.00           H  
HETATM   34  H13 UNL     1       4.333  -2.018  -0.797  1.00  0.00           H  
HETATM   35  H14 UNL     1       3.495   0.800   2.273  1.00  0.00           H  
HETATM   36  H15 UNL     1       1.136   0.947   1.557  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   25   26
CONECT    3    4   19   27
CONECT    4    5   12   28
CONECT    5    6    6   11
CONECT    6    7   29
CONECT    7    8    8   30
CONECT    8    9   10
CONECT   10   11   11   31
CONECT   11   32
CONECT   12   13   13   18
CONECT   13   14   33
CONECT   14   15   15   34
CONECT   15   16   17
CONECT   17   18   18   35
CONECT   18   36
CONECT   19   20   20   21
END

HMDB0249435
     RDKit          3D
BULAN
 36 37  0  0  0  0  0  0  0  0999 V2000
   -3.1159   -2.3739    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2028   -1.3920   -0.4562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8229   -1.3685    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.3876   -0.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3956    0.9911   -0.5643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0440    1.7195    0.4352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3830    3.0401    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0821    3.6878   -0.9048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264    5.3739   -1.0820 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4465    3.0130   -1.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1195    1.6902   -1.7229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081   -0.4490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983   -1.2709   -0.6560 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6209   -1.3888   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.6257    0.7657 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7024   -0.6779    1.3202 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1650    0.2002    1.4306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8515    0.3061    1.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349   -1.3589    1.6353 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.0560   -1.3126    2.2333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1462   -1.4000    2.4437 O   0  0  0  0  0  1  0  0  0  0  0  0
   -3.8556   -1.8226    0.8049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -2.9941   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5554   -3.1302    0.8275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6177   -0.3740   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044   -1.7444   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -2.3918   -0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0411   -0.7797   -1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.1447    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8836    3.5194    1.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2028    3.5158   -2.8528 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3889    1.1927   -2.5604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -1.8812   -1.5096 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3329   -2.0178   -0.7966 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    0.8004    2.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1364    0.9468    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
  4 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
  3 19  1  0
 19 20  2  0
 19 21  1  0
 11  5  1  0
 18 12  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  4 28  1  0
  6 29  1  0
  7 30  1  0
 10 31  1  0
 11 32  1  0
 13 33  1  0
 14 34  1  0
 17 35  1  0
 18 36  1  0
M  CHG  2  19   1  21  -1
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₅Cl₂NO₂

Average Molecular Weight

324.2

Monoisotopic Molecular Weight

323.0479841

IUPAC Name

1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene

Traditional Name

1-chloro-4-[1-(4-chlorophenyl)-2-nitrobutyl]benzene

CAS Registry Number

Not Available

SMILES

CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C16H15Cl2NO2/c1-2-15(19(20)21)16(11-3-7-13(17)8-4-11)12-5-9-14(18)10-6-12/h3-10,15-16H,2H2,1H3

InChI Key

SXLBEAVIHFLZQB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Organic nitro compound
C-nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Organic nitrogen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	5.55	ALOGPS
logP	5.69	ChemAxon
logS	-6.5	ALOGPS
pKa (Strongest Acidic)	9.64	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	43.14 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	84.07 m³·mol⁻¹	ChemAxon
Polarizability	32.31 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	167.219	30932474
DeepCCS	[M-H]-	164.339	30932474
DeepCCS	[M-2H]-	199.243	30932474
DeepCCS	[M+Na]+	175.408	30932474
AllCCS	[M+H]+	170.4	32859911
AllCCS	[M+H-H2O]+	167.0	32859911
AllCCS	[M+NH4]+	173.5	32859911
AllCCS	[M+Na]+	174.4	32859911
AllCCS	[M-H]-	166.0	32859911
AllCCS	[M+Na-2H]-	165.4	32859911
AllCCS	[M+HCOO]-	164.8	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
BULAN	CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O	3430.5	Standard polar	33892256
BULAN	CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O	2346.5	Standard non polar	33892256
BULAN	CCC(C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1)[N+]([O-])=O	2370.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - BULAN GC-MS (Non-derivatized) - 70eV, Positive	splash10-002u-8090000000-7263a08752b3d864c56b	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - BULAN GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8028

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8331

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for BULAN (HMDB0249435)

MOL for HMDB0249435 (BULAN)

3D MOL for HMDB0249435 (BULAN)

3D SDF for HMDB0249435 (BULAN)

3D-SDF for HMDB0249435 (BULAN)

PDB for HMDB0249435 (BULAN)

3D PDB for HMDB0249435 (BULAN)

SMILES for HMDB0249435 (BULAN)

INCHI for HMDB0249435 (BULAN)

Structure for HMDB0249435 (BULAN)

3D Structure for HMDB0249435 (BULAN)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra