Hmdb loader

Showing metabocard for 1-(4-Carboxyphenyl)-3,3-dimethyltriazene (HMDB0247318)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 00:19:27 UTC
Update Date2021-09-26 22:56:57 UTC
HMDB IDHMDB0247318
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-(4-Carboxyphenyl)-3,3-dimethyltriazene
Description1-(4-Carboxyphenyl)-3,3-dimethyltriazene, also known as 1-4-(3,3-dimethyl-1-triazeno)benzoic acid or DM-COOK, belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group. Based on a literature review very few articles have been published on 1-(4-Carboxyphenyl)-3,3-dimethyltriazene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-(4-carboxyphenyl)-3,3-dimethyltriazene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)


  Mrv1652309112102192D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    0.7145    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   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

HMDB0247318
     RDKit          3D
1-(4-Carboxyphenyl)-3,3-dimethyltriazene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7969    0.0050   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.0720    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -1.3049    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    1.0095    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.5001    1.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.0406    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    0.9954   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.5523   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    0.1474   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.3254   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.3674   -2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.7365   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    0.1827    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.6314    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9595   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.7688   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.3180   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -1.4106   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -2.1667    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -1.2614    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.3027   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.5092   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.1660    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.1333    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.6411    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

3D SDF for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)


  Mrv1652309112102192D          

 14 14  0  0  0  0            999 V2000
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 N   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
    0.7145    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   -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   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  4  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247318

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)N=NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,13,14)

> <INCHI_KEY>
GUAZPUYTLMUTMA-UHFFFAOYSA-N

> <FORMULA>
C9H11N3O2

> <MOLECULAR_WEIGHT>
193.206

> <EXACT_MASS>
193.085126606

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
19.984702369949726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,3-dimethyltriaz-1-en-1-yl)benzoic acid

> <ALOGPS_LOGP>
1.87

> <JCHEM_LOGP>
2.02438234

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9286721771391373

> <JCHEM_PKA_STRONGEST_BASIC>
-0.29471884256705116

> <JCHEM_POLAR_SURFACE_AREA>
65.26

> <JCHEM_REFRACTIVITY>
56.0523

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-(3,3-dimethyltriaz-1-en-1-yl)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

HMDB0247318
     RDKit          3D
1-(4-Carboxyphenyl)-3,3-dimethyltriazene
 25 25  0  0  0  0  0  0  0  0999 V2000
   -3.7969    0.0050   -0.4682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6275   -0.0720    0.3889 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8559   -1.3049    0.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3119    1.0095    1.1885 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1789    1.5001    1.3662 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235    1.0406    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383    0.9954   -0.5955 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979    0.5523   -1.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3612    0.1474   -0.4520 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5987   -0.3254   -1.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7054   -0.3674   -2.3099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6779   -0.7365   -0.3114 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2724    0.1827    0.9142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0980    0.6314    1.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3607   -0.9595   -0.4596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4995    0.7688   -0.0739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4805    0.3180   -1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4783   -1.4106   -0.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5569   -2.1667    0.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0546   -1.2614    1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6685    1.3027   -1.2202 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4081    0.5092   -2.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1113   -0.1660    0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.1333    1.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0754    0.6411    2.5955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
  9 13  1  0
 13 14  2  0
 14  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  3 19  1  0
  3 20  1  0
  7 21  1  0
  8 22  1  0
 12 23  1  0
 13 24  1  0
 14 25  1  0
M  END
Download

PDB for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

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   6.930   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   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  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.000  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

COMPND    HMDB0247318
HETATM    1  C1  UNL     1      -3.797   0.005  -0.468  1.00  0.00           C  
HETATM    2  N1  UNL     1      -2.627  -0.072   0.389  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.856  -1.305   0.345  1.00  0.00           C  
HETATM    4  N2  UNL     1      -2.312   1.010   1.188  1.00  0.00           N  
HETATM    5  N3  UNL     1      -1.179   1.500   1.366  1.00  0.00           N  
HETATM    6  C3  UNL     1       0.024   1.041   0.777  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.138   0.995  -0.596  1.00  0.00           C  
HETATM    8  C5  UNL     1       1.298   0.552  -1.222  1.00  0.00           C  
HETATM    9  C6  UNL     1       2.361   0.147  -0.452  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.599  -0.325  -1.059  1.00  0.00           C  
HETATM   11  O1  UNL     1       3.705  -0.367  -2.310  1.00  0.00           O  
HETATM   12  O2  UNL     1       4.678  -0.736  -0.311  1.00  0.00           O  
HETATM   13  C8  UNL     1       2.272   0.183   0.914  1.00  0.00           C  
HETATM   14  C9  UNL     1       1.098   0.631   1.530  1.00  0.00           C  
HETATM   15  H1  UNL     1      -4.361  -0.960  -0.460  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.499   0.769  -0.074  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.480   0.318  -1.471  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.478  -1.411  -0.684  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.557  -2.167   0.538  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.055  -1.261   1.090  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.669   1.303  -1.220  1.00  0.00           H  
HETATM   22  H8  UNL     1       1.408   0.509  -2.291  1.00  0.00           H  
HETATM   23  H9  UNL     1       5.111  -0.166   0.385  1.00  0.00           H  
HETATM   24  H10 UNL     1       3.102  -0.133   1.499  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.075   0.641   2.596  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4
CONECT    3   18   19   20
CONECT    4    5    5
CONECT    5    6
CONECT    6    7    7   14
CONECT    7    8   21
CONECT    8    9    9   22
CONECT    9   10   13
CONECT   10   11   11   12
CONECT   12   23
CONECT   13   14   14   24
CONECT   14   25
END
Download

SMILES for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

CN(C)N=NC1=CC=C(C=C1)C(O)=O
Download

INCHI for HMDB0247318 (1-(4-Carboxyphenyl)-3,3-dimethyltriazene)

InChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1-(4-Carboxyphenyl)-3,3-dimethyltriazene, potassium saltHMDB
1-(4-Carboxyphenyl)-3,3-dimethyltriazene, sodium saltHMDB
1-4-(3,3-Dimethyl-1-triazeno)benzoic acidHMDB
1-4-Carboxy-3,3-dimethylphenyltriazeneHMDB
1-p-(3,3-Dimethyl-1-triazeno)benzoic acidHMDB
DM-COOKHMDB
DMTZBHMDB
Para-(3,3-dimethyl-1-triazenyl)benzoic acidHMDB
Potassium 4-(3,3-dimethyl-1-triazeno)benzoateHMDB
Chemical FormulaC9H11N3O2
Average Molecular Weight193.206
Monoisotopic Molecular Weight193.085126606
IUPAC Name4-(3,3-dimethyltriaz-1-en-1-yl)benzoic acid
Traditional Name4-(3,3-dimethyltriaz-1-en-1-yl)benzoic acid
CAS Registry NumberNot Available
SMILES
CN(C)N=NC1=CC=C(C=C1)C(O)=O
InChI Identifier
InChI=1S/C9H11N3O2/c1-12(2)11-10-8-5-3-7(4-6-8)9(13)14/h3-6H,1-2H3,(H,13,14)
InChI KeyGUAZPUYTLMUTMA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzoic acids
Alternative Parents
Substituents
  • Benzoic acid
  • Benzoyl
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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
PropertyValueSource
logP1.87ALOGPS
logP2.02ChemAxon
logS-2.5ALOGPS
pKa (Strongest Acidic)3.93ChemAxon
pKa (Strongest Basic)-0.29ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.26 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.05 m³·mol⁻¹ChemAxon
Polarizability19.98 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+141.43130932474
DeepCCS[M-H]-137.60430932474
DeepCCS[M-2H]-175.02530932474
DeepCCS[M+Na]+150.56430932474
AllCCS[M+H]+142.232859911
AllCCS[M+H-H2O]+138.132859911
AllCCS[M+NH4]+146.032859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-143.132859911
AllCCS[M+Na-2H]-143.832859911
AllCCS[M+HCOO]-144.632859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.2713 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.38 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1307.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid274.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid102.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid174.0 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid53.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid278.7 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid356.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)154.6 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid828.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid236.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1197.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid215.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid248.3 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate425.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA186.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water153.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-(4-Carboxyphenyl)-3,3-dimethyltriazeneCN(C)N=NC1=CC=C(C=C1)C(O)=O2750.3Standard polar33892256
1-(4-Carboxyphenyl)-3,3-dimethyltriazeneCN(C)N=NC1=CC=C(C=C1)C(O)=O1873.5Standard non polar33892256
1-(4-Carboxyphenyl)-3,3-dimethyltriazeneCN(C)N=NC1=CC=C(C=C1)C(O)=O1920.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-6900000000-4745383203d024ae92062021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 10V, Positive-QTOFsplash10-0006-0900000000-b5e6c6212f0022cf4db72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 20V, Positive-QTOFsplash10-0006-0900000000-1e076e86b3c375da79a32021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 40V, Positive-QTOFsplash10-0rkc-9600000000-86f6caa9b98d8a765b1b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 10V, Negative-QTOFsplash10-0006-0900000000-a4b6a89a211a29f73c1e2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 20V, Negative-QTOFsplash10-0006-1900000000-16dc58088449a2cb41ba2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-(4-Carboxyphenyl)-3,3-dimethyltriazene 40V, Negative-QTOFsplash10-0a4i-2900000000-fa55ca62e9463b533b3f2021-10-12Wishart 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 ID23254995
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound23606
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 ]