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Showing metabocard for Isophthalamide (HMDB0253671)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 12:28:23 UTC
Update Date2021-09-26 23:07:03 UTC
HMDB IDHMDB0253671
Secondary Accession NumbersNone
Metabolite Identification
Common NameIsophthalamide
Descriptionisophthalamide belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Based on a literature review a significant number of articles have been published on isophthalamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). Isophthalamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Isophthalamide 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 HMDB0253671 (Isophthalamide)


  Mrv1652309112114282D          

 12 12  0  0  0  0            999 V2000
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  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
   -1.4289    0.0000    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
  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
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
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3D MOL for HMDB0253671 (Isophthalamide)

HMDB0253671
     RDKit          3D
Isophthalamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5182    1.7056    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.2854    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3795    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.4211    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.8006    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -2.4353    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.6875   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.3087   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.4528   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.8535   -0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.1890   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.3266   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    2.2924   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1684    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -2.3795    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.5188    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -2.1810   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.4320   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.3664    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    1.4180   -0.0184 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 12 20  1  0
M  END
Download

3D SDF for HMDB0253671 (Isophthalamide)


  Mrv1652309112114282D          

 12 12  0  0  0  0            999 V2000
    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   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   -0.4125    0.0000 C   0  0  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
   -1.4289    0.0000    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
  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
  7  9  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253671

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC(=CC=C1)C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)

> <INCHI_KEY>
QZUPTXGVPYNUIT-UHFFFAOYSA-N

> <FORMULA>
C8H8N2O2

> <MOLECULAR_WEIGHT>
164.164

> <EXACT_MASS>
164.058577506

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
15.925699479582235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
benzene-1,3-dicarboxamide

> <ALOGPS_LOGP>
-1.24

> <JCHEM_LOGP>
-0.32547359533333337

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.75219347979052

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.659487219081793

> <JCHEM_PKA_STRONGEST_BASIC>
-0.15423463021572348

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
44.214800000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isophthalamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0253671 (Isophthalamide)

HMDB0253671
     RDKit          3D
Isophthalamide
 20 20  0  0  0  0  0  0  0  0999 V2000
    2.5182    1.7056    0.2251 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4638    0.2854    0.2384 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.3795    0.3545 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.4211    0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1708   -1.8006    0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -2.4353    0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.6875   -0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1967   -0.3087   -0.1183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.4528   -0.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921    1.8535   -0.2761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.1890   -0.3504 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0297    0.3266   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    2.2924   -0.5798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8876    2.1684    1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0833   -2.3795    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0661   -3.5188    0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1538   -2.1810   -0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971    2.4320   -0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3403    2.3664    0.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    1.4180   -0.0184 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  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
  8 12  2  0
 12  4  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  6 16  1  0
  7 17  1  0
 10 18  1  0
 10 19  1  0
 12 20  1  0
M  END
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PDB for HMDB0253671 (Isophthalamide)

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       2.667   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      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    9  N   UNK     0       0.000   4.620   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0      -2.667   0.000   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    3   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0253671 (Isophthalamide)

COMPND    HMDB0253671
HETATM    1  N1  UNL     1       2.518   1.706   0.225  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.464   0.285   0.238  1.00  0.00           C  
HETATM    3  O1  UNL     1       3.542  -0.380   0.355  1.00  0.00           O  
HETATM    4  C2  UNL     1       1.185  -0.421   0.120  1.00  0.00           C  
HETATM    5  C3  UNL     1       1.171  -1.801   0.137  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.053  -2.435   0.024  1.00  0.00           C  
HETATM    7  C5  UNL     1      -1.190  -1.687  -0.099  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.197  -0.309  -0.118  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.434   0.453  -0.252  1.00  0.00           C  
HETATM   10  N2  UNL     1      -2.492   1.853  -0.276  1.00  0.00           N  
HETATM   11  O2  UNL     1      -3.508  -0.189  -0.350  1.00  0.00           O  
HETATM   12  C8  UNL     1       0.030   0.327  -0.005  1.00  0.00           C  
HETATM   13  H1  UNL     1       2.214   2.292  -0.580  1.00  0.00           H  
HETATM   14  H2  UNL     1       2.888   2.168   1.082  1.00  0.00           H  
HETATM   15  H3  UNL     1       2.083  -2.380   0.236  1.00  0.00           H  
HETATM   16  H4  UNL     1      -0.066  -3.519   0.037  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.154  -2.181  -0.189  1.00  0.00           H  
HETATM   18  H6  UNL     1      -1.697   2.432  -0.637  1.00  0.00           H  
HETATM   19  H7  UNL     1      -3.340   2.366   0.069  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.037   1.418  -0.018  1.00  0.00           H  
CONECT    1    2   13   14
CONECT    2    3    3    4
CONECT    4    5    5   12
CONECT    5    6   15
CONECT    6    7    7   16
CONECT    7    8   17
CONECT    8    9   12   12
CONECT    9   10   11   11
CONECT   10   18   19
CONECT   12   20
END
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SMILES for HMDB0253671 (Isophthalamide)

NC(=O)C1=CC(=CC=C1)C(N)=O
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INCHI for HMDB0253671 (Isophthalamide)

InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-BenzenedicarboxamideChEBI
IsophthaldiamideChEBI
Isophthalic acid diamideChEBI
m-CarbamoylbenzamideChEBI
m-PhthalamideChEBI
Isophthalate diamideGenerator
Chemical FormulaC8H8N2O2
Average Molecular Weight164.164
Monoisotopic Molecular Weight164.058577506
IUPAC Namebenzene-1,3-dicarboxamide
Traditional Nameisophthalamide
CAS Registry NumberNot Available
SMILES
NC(=O)C1=CC(=CC=C1)C(N)=O
InChI Identifier
InChI=1S/C8H8N2O2/c9-7(11)5-2-1-3-6(4-5)8(10)12/h1-4H,(H2,9,11)(H2,10,12)
InChI KeyQZUPTXGVPYNUIT-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Carboximidic acid derivative
  • Carboximidic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
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
logP-1.2ALOGPS
logP-0.33ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.66ChemAxon
pKa (Strongest Basic)-0.15ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.18 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity44.21 m³·mol⁻¹ChemAxon
Polarizability15.93 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]+138.8330932474
DeepCCS[M-H]-136.44630932474
DeepCCS[M-2H]-171.86530932474
DeepCCS[M+Na]+147.07330932474
AllCCS[M+H]+135.332859911
AllCCS[M+H-H2O]+131.032859911
AllCCS[M+NH4]+139.432859911
AllCCS[M+Na]+140.632859911
AllCCS[M-H]-131.832859911
AllCCS[M+Na-2H]-132.932859911
AllCCS[M+HCOO]-134.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
IsophthalamideNC(=O)C1=CC(=CC=C1)C(N)=O2919.3Standard polar33892256
IsophthalamideNC(=O)C1=CC(=CC=C1)C(N)=O1657.0Standard non polar33892256
IsophthalamideNC(=O)C1=CC(=CC=C1)C(N)=O2069.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Isophthalamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C11998.9Semi standard non polar33892256
Isophthalamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C11988.8Standard non polar33892256
Isophthalamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C12695.0Standard polar33892256
Isophthalamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C)=C12041.1Semi standard non polar33892256
Isophthalamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C)=C12204.6Standard non polar33892256
Isophthalamide,2TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C)=C12314.7Standard polar33892256
Isophthalamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C2116.0Semi standard non polar33892256
Isophthalamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C2028.2Standard non polar33892256
Isophthalamide,2TMS,isomer #2C[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C2567.9Standard polar33892256
Isophthalamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12113.3Semi standard non polar33892256
Isophthalamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12169.1Standard non polar33892256
Isophthalamide,3TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=C12213.0Standard polar33892256
Isophthalamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C2157.7Semi standard non polar33892256
Isophthalamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C2200.3Standard non polar33892256
Isophthalamide,4TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C)[Si](C)(C)C)=CC=C1)[Si](C)(C)C2127.0Standard polar33892256
Isophthalamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C12246.2Semi standard non polar33892256
Isophthalamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C12176.9Standard non polar33892256
Isophthalamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(N)=O)=C12763.1Standard polar33892256
Isophthalamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C12548.9Semi standard non polar33892256
Isophthalamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C12564.1Standard non polar33892256
Isophthalamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N[Si](C)(C)C(C)(C)C)=C12509.7Standard polar33892256
Isophthalamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C(C)(C)C2540.6Semi standard non polar33892256
Isophthalamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C(C)(C)C2438.7Standard non polar33892256
Isophthalamide,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC(C(N)=O)=C1)[Si](C)(C)C(C)(C)C2629.7Standard polar33892256
Isophthalamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12838.1Semi standard non polar33892256
Isophthalamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12727.8Standard non polar33892256
Isophthalamide,3TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=C12541.6Standard polar33892256
Isophthalamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C3057.7Semi standard non polar33892256
Isophthalamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C2931.0Standard non polar33892256
Isophthalamide,4TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC(C(=O)N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=CC=C1)[Si](C)(C)C(C)(C)C2534.6Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Isophthalamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-01ot-3900000000-ccbfe997fdd57c8ac8052021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Isophthalamide 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 - Isophthalamide 10V, Positive-QTOFsplash10-01b9-0900000000-980ebdc45870f8fc33012021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isophthalamide 20V, Positive-QTOFsplash10-01b9-2900000000-75522ed2ca62d920c9dc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isophthalamide 40V, Positive-QTOFsplash10-0pb9-4900000000-0756e7d14255262711d72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isophthalamide 10V, Negative-QTOFsplash10-03di-0900000000-666b2aeab867b0a7de8a2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isophthalamide 20V, Negative-QTOFsplash10-0203-8900000000-7133aae65a9fac4de3a12021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Isophthalamide 40V, Negative-QTOFsplash10-0006-9000000000-90726b17dc36e29c52992021-10-12Wishart 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 ID67036
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound74445
PDB IDNot Available
ChEBI ID38801
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 ]