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Showing metabocard for N,N-Bis(2-chloroethyl)aniline (HMDB0255248)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:50:24 UTC
Update Date2021-09-26 23:09:53 UTC
HMDB IDHMDB0255248
Secondary Accession NumbersNone
Metabolite Identification
Common NameN,N-Bis(2-chloroethyl)aniline
DescriptionN,N-bis(2-chloroethyl)aniline belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom. Based on a literature review very few articles have been published on N,N-bis(2-chloroethyl)aniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). N,n-bis(2-chloroethyl)aniline is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N,N-Bis(2-chloroethyl)aniline 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 HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)


  Mrv1652309112116502D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  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    3.3000    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
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3D MOL for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

HMDB0255248
     RDKit          3D
N,N-Bis(2-chloroethyl)aniline
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.7023   -2.1524   -0.5285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.9021    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.5939   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.2947   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.7082   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    2.0985    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    3.8802    1.1281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.2302   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.5686   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -2.1097   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.2549    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.0935    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.5900    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.0769    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.2723    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.0982   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.5112   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.3373   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.0137   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    1.8296    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    1.6136    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -2.2848   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -3.1675   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.6269    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.7513    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.6390    0.2692 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  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
Download

3D SDF for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)


  Mrv1652309112116502D          

 13 13  0  0  0  0            999 V2000
    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 Cl  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    3.3000    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
  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
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0255248

> <DATABASE_NAME>
hmdb

> <SMILES>
ClCCN(CCCl)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13Cl2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2

> <INCHI_KEY>
ROSJKFFLIXTTAW-UHFFFAOYSA-N

> <FORMULA>
C10H13Cl2N

> <MOLECULAR_WEIGHT>
218.12

> <EXACT_MASS>
217.0425048

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
22.65469296610337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-bis(2-chloroethyl)aniline

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.410269362666666

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.8046212192343236

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
59.17320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N-di-B-chloroethylaniline

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

HMDB0255248
     RDKit          3D
N,N-Bis(2-chloroethyl)aniline
 26 26  0  0  0  0  0  0  0  0999 V2000
   -3.7023   -2.1524   -0.5285 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502   -0.9021    0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5971   -0.5939   -0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5426    0.2947   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284    1.7082   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3680    2.0985    1.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253    3.8802    1.1281 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7951   -0.2302   -0.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -1.5686   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527   -2.1097   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.2549    0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    0.0935    0.3474 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8546    0.5900    0.1456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4111   -0.0769    0.4498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3542   -1.2723    1.2694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1982   -0.0982   -1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2318   -1.5112   -1.2433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1518    2.3373   -0.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    2.0137   -1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6914    1.8296    1.9301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118    1.6136    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3333   -2.2848   -0.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5394   -3.1675   -0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3883   -1.6269    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9714    0.7513    0.6022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7420    1.6390    0.2692 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  1  0
  6  7  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  5 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
 13 26  1  0
M  END
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PDB for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.000   6.160   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0      -1.334   6.930   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       4.001   6.930   0.000  0.00  0.00          Cl+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

COMPND    HMDB0255248
HETATM    1 CL1  UNL     1      -3.702  -2.152  -0.528  1.00  0.00          CL  
HETATM    2  C1  UNL     1      -2.650  -0.902   0.296  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.597  -0.594  -0.691  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.543   0.295  -0.381  1.00  0.00           N  
HETATM    5  C3  UNL     1      -0.728   1.708  -0.220  1.00  0.00           C  
HETATM    6  C4  UNL     1      -1.368   2.098   1.059  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -1.525   3.880   1.128  1.00  0.00          CL  
HETATM    8  C5  UNL     1       0.795  -0.230  -0.180  1.00  0.00           C  
HETATM    9  C6  UNL     1       1.098  -1.569  -0.293  1.00  0.00           C  
HETATM   10  C7  UNL     1       2.353  -2.110  -0.106  1.00  0.00           C  
HETATM   11  C8  UNL     1       3.382  -1.255   0.218  1.00  0.00           C  
HETATM   12  C9  UNL     1       3.152   0.094   0.347  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.855   0.590   0.146  1.00  0.00           C  
HETATM   14  H1  UNL     1      -3.411  -0.077   0.450  1.00  0.00           H  
HETATM   15  H2  UNL     1      -2.354  -1.272   1.269  1.00  0.00           H  
HETATM   16  H3  UNL     1      -2.198  -0.098  -1.567  1.00  0.00           H  
HETATM   17  H4  UNL     1      -1.232  -1.511  -1.243  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.152   2.337  -0.439  1.00  0.00           H  
HETATM   19  H6  UNL     1      -1.449   2.014  -1.068  1.00  0.00           H  
HETATM   20  H7  UNL     1      -0.691   1.830   1.930  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.312   1.614   1.247  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.333  -2.285  -0.535  1.00  0.00           H  
HETATM   23  H10 UNL     1       2.539  -3.168  -0.207  1.00  0.00           H  
HETATM   24  H11 UNL     1       4.388  -1.627   0.376  1.00  0.00           H  
HETATM   25  H12 UNL     1       3.971   0.751   0.602  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.742   1.639   0.269  1.00  0.00           H  
CONECT    1    2
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5    8
CONECT    5    6   18   19
CONECT    6    7   20   21
CONECT    8    9    9   13
CONECT    9   10   22
CONECT   10   11   11   23
CONECT   11   12   24
CONECT   12   13   13   25
CONECT   13   26
END
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SMILES for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

ClCCN(CCCl)C1=CC=CC=C1
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INCHI for HMDB0255248 (N,N-Bis(2-chloroethyl)aniline)

InChI=1S/C10H13Cl2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Aniline mustardMeSH
LymphochinMeSH
LymphocinMeSH
LymphoquinMeSH
Mustard, anilineMeSH
N,N-Di(2-chloroethyl)anilineMeSH
N,N-Bis-(2-chloroethyl)anilineMeSH
Chemical FormulaC10H13Cl2N
Average Molecular Weight218.12
Monoisotopic Molecular Weight217.0425048
IUPAC NameN,N-bis(2-chloroethyl)aniline
Traditional NameN,N-di-B-chloroethylaniline
CAS Registry NumberNot Available
SMILES
ClCCN(CCCl)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H13Cl2N/c11-6-8-13(9-7-12)10-4-2-1-3-5-10/h1-5H,6-9H2
InChI KeyROSJKFFLIXTTAW-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassNitrogen mustard compounds
Direct ParentNitrogen mustard compounds
Alternative Parents
Substituents
  • Aniline or substituted anilines
  • Dialkylarylamine
  • Tertiary aliphatic/aromatic amine
  • Nitrogen mustard
  • Benzenoid
  • Monocyclic benzene moiety
  • Tertiary amine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Amine
  • Alkyl halide
  • Alkyl chloride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
logP3.31ALOGPS
logP3.41ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)1.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity59.17 m³·mol⁻¹ChemAxon
Polarizability22.65 ųChemAxon
Number of Rings1ChemAxon
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+H]+146.19330932474
DeepCCS[M-H]-142.36630932474
DeepCCS[M-2H]-179.9130932474
DeepCCS[M+Na]+155.57430932474
AllCCS[M+H]+142.632859911
AllCCS[M+H-H2O]+138.832859911
AllCCS[M+NH4]+146.232859911
AllCCS[M+Na]+147.332859911
AllCCS[M-H]-141.732859911
AllCCS[M+Na-2H]-142.532859911
AllCCS[M+HCOO]-143.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N,N-Bis(2-chloroethyl)anilineClCCN(CCCl)C1=CC=CC=C12383.5Standard polar33892256
N,N-Bis(2-chloroethyl)anilineClCCN(CCCl)C1=CC=CC=C11613.6Standard non polar33892256
N,N-Bis(2-chloroethyl)anilineClCCN(CCCl)C1=CC=CC=C11637.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Bis(2-chloroethyl)aniline GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pb9-2900000000-ba4e680d3131d245fb982021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N,N-Bis(2-chloroethyl)aniline GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID10637
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
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 ]