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Showing metabocard for Mitozolomide (HMDB0254765)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 14:12:40 UTC
Update Date2021-09-26 23:09:00 UTC
HMDB IDHMDB0254765
Secondary Accession NumbersNone
Metabolite Identification
Common NameMitozolomide
DescriptionMitozolomide, also known as m and b 39565, belongs to the class of organic compounds known as imidazotetrazines. These are organic polycyclic compounds containing an imidazole ring fused to a tetrazine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Tetrazine is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms. Based on a literature review a small amount of articles have been published on Mitozolomide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Mitozolomide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Mitozolomide 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 HMDB0254765 (Mitozolomide)

  Mrv1652309112116122D          

 16 17  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 N   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
Download

3D MOL for HMDB0254765 (Mitozolomide)

HMDB0254765
     RDKit          3D
Mitozolomide
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.7295    0.7763    0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    0.9004   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.6909   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.1160    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -0.7590    1.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.2925    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.7341    0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.8876    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.7067    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.2188   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.4533   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.5298    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    2.1855   -0.1383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.6279   -1.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.8127   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.1380   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.8588    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    0.6046   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.0325    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -0.3033   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.4904   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.3256    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.3114    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16  4  2  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
M  END
Download

3D SDF for HMDB0254765 (Mitozolomide)

  Mrv1652309112116122D          

 16 17  0  0  0  0            999 V2000
   -0.1435   -0.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.9521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -2.7631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -2.3215    0.0000 N   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  4 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  3 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254765

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=C2N=NN(CCCl)C(=O)N2C=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)

> <INCHI_KEY>
QXYYYPFGTSJXNS-UHFFFAOYSA-N

> <FORMULA>
C7H7ClN6O2

> <MOLECULAR_WEIGHT>
242.62

> <EXACT_MASS>
242.0319012

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.125302953513916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(2-chloroethyl)-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide

> <ALOGPS_LOGP>
0.05

> <JCHEM_LOGP>
0.38195169200000023

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.51134214732222

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5078102900184747

> <JCHEM_POLAR_SURFACE_AREA>
105.94

> <JCHEM_REFRACTIVITY>
57.20420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mitozolomide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0254765 (Mitozolomide)

HMDB0254765
     RDKit          3D
Mitozolomide
 23 24  0  0  0  0  0  0  0  0999 V2000
    4.7295    0.7763    0.2751 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4189    0.9004   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1901    1.6909   -1.1873 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258    0.1160    0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312   -0.7590    1.3449 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2406   -1.2925    1.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3576   -0.7341    0.7288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9635   -0.8876    0.5262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5577   -1.7067    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6482   -0.2188   -0.4181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621   -0.4533   -0.5560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8140    0.5298    0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4328    2.1855   -0.1383 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    0.6279   -1.1755 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3416    0.8127   -1.0104 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0064    0.1380   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8858    0.8588    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5402    0.6046   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9974   -2.0325    2.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3632   -0.3033   -1.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2732   -1.4904   -0.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8958    0.3256    0.2065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4833    0.3114    1.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 10 14  1  0
 14 15  2  0
 15 16  1  0
 16  4  2  0
 16  7  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
 11 20  1  0
 11 21  1  0
 12 22  1  0
 12 23  1  0
M  END
Download

PDB for HMDB0254765 (Mitozolomide)

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      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.173  -1.303   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.197  -0.533   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.530   1.777   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0       3.864  -0.533   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       3.864  -2.073   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       2.530  -2.843   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       5.198   0.237   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.531  -0.533   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0       7.865   0.237   0.000  0.00  0.00          Cl+0
HETATM   14  C   UNK     0      -0.744  -4.013   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       0.287  -5.158   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.250  -4.334   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   14                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    1    6                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14    3   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END
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3D PDB for HMDB0254765 (Mitozolomide)

COMPND    HMDB0254765
HETATM    1  N1  UNL     1       4.729   0.776   0.275  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.419   0.900  -0.236  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.190   1.691  -1.187  1.00  0.00           O  
HETATM    4  C2  UNL     1       2.326   0.116   0.334  1.00  0.00           C  
HETATM    5  N2  UNL     1       2.431  -0.759   1.345  1.00  0.00           N  
HETATM    6  C3  UNL     1       1.241  -1.293   1.606  1.00  0.00           C  
HETATM    7  N3  UNL     1       0.358  -0.734   0.729  1.00  0.00           N  
HETATM    8  C4  UNL     1      -0.964  -0.888   0.526  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.558  -1.707   1.276  1.00  0.00           O  
HETATM   10  N4  UNL     1      -1.648  -0.219  -0.418  1.00  0.00           N  
HETATM   11  C5  UNL     1      -3.062  -0.453  -0.556  1.00  0.00           C  
HETATM   12  C6  UNL     1      -3.814   0.530   0.345  1.00  0.00           C  
HETATM   13 CL1  UNL     1      -3.433   2.186  -0.138  1.00  0.00          CL  
HETATM   14  N5  UNL     1      -0.971   0.628  -1.176  1.00  0.00           N  
HETATM   15  N6  UNL     1       0.342   0.813  -1.010  1.00  0.00           N  
HETATM   16  C7  UNL     1       1.006   0.138  -0.065  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.886   0.859   1.294  1.00  0.00           H  
HETATM   18  H2  UNL     1       5.540   0.605  -0.343  1.00  0.00           H  
HETATM   19  H3  UNL     1       0.997  -2.032   2.366  1.00  0.00           H  
HETATM   20  H4  UNL     1      -3.363  -0.303  -1.624  1.00  0.00           H  
HETATM   21  H5  UNL     1      -3.273  -1.490  -0.216  1.00  0.00           H  
HETATM   22  H6  UNL     1      -4.896   0.326   0.207  1.00  0.00           H  
HETATM   23  H7  UNL     1      -3.483   0.311   1.387  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3    4
CONECT    4    5   16   16
CONECT    5    6    6
CONECT    6    7   19
CONECT    7    8   16
CONECT    8    9    9   10
CONECT   10   11   14
CONECT   11   12   20   21
CONECT   12   13   22   23
CONECT   14   15   15
CONECT   15   16
END
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SMILES for HMDB0254765 (Mitozolomide)

NC(=O)C1=C2N=NN(CCCl)C(=O)N2C=N1
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INCHI for HMDB0254765 (Mitozolomide)

InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
8-Carbamoyl-3-(2-chloroethyl)imidazo(5,1-D)-1,2,3,5-tetrazin-4(3H)-oneHMDB
m And b 39565HMDB
m And b-39565HMDB
Chemical FormulaC7H7ClN6O2
Average Molecular Weight242.62
Monoisotopic Molecular Weight242.0319012
IUPAC Name3-(2-chloroethyl)-4-oxo-3H,4H-imidazo[4,3-d][1,2,3,5]tetrazine-8-carboxamide
Traditional Namemitozolomide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=C2N=NN(CCCl)C(=O)N2C=N1
InChI Identifier
InChI=1S/C7H7ClN6O2/c8-1-2-14-7(16)13-3-10-4(5(9)15)6(13)11-12-14/h3H,1-2H2,(H2,9,15)
InChI KeyQXYYYPFGTSJXNS-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as imidazotetrazines. These are organic polycyclic compounds containing an imidazole ring fused to a tetrazine ring. Imidazole is 5-membered ring consisting of three carbon atoms, and two nitrogen centers at the 1- and 3-positions. Tetrazine is a six-membered aromatic heterocycle made up of four nitrogen atoms and a two carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazotetrazines
Sub ClassNot Available
Direct ParentImidazotetrazines
Alternative Parents
Substituents
  • Imidazotetrazine
  • 2-heteroaryl carboxamide
  • Imidazole-4-carbonyl group
  • N-substituted imidazole
  • Tetrazine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Vinylogous amide
  • Carboxamide group
  • Primary carboxylic acid amide
  • Carboxylic acid derivative
  • Azacycle
  • Organochloride
  • Organohalogen compound
  • Alkyl halide
  • Hydrocarbon derivative
  • Organic oxide
  • Alkyl chloride
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
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
Predicted Chromatographic Properties
Spectra
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 ID64805
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMitozolomide
METLIN IDNot Available
PubChem Compound71766
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 ]