Hmdb loader

Showing metabocard for Tetrachlorophthalic anhydride (HMDB0258873)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 20:39:57 UTC
Update Date2021-09-26 23:16:05 UTC
HMDB IDHMDB0258873
Secondary Accession NumbersNone
Metabolite Identification
Common NameTetrachlorophthalic anhydride
Descriptiontetrachlorophthalic anhydride, also known as tetrathal, belongs to the class of organic compounds known as phthalic anhydrides. Phthalic anhydrides are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione. Based on a literature review a significant number of articles have been published on tetrachlorophthalic anhydride. This compound has been identified in human blood as reported by (PMID: 31557052 ). Tetrachlorophthalic anhydride is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Tetrachlorophthalic anhydride 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 HMDB0258873 (Tetrachlorophthalic anhydride)


  Mrv1572004191602422D          

 15 16  0  0  0  0            999 V2000
    0.6411   -0.2854    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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   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
    1.3556    0.9521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0258873 (Tetrachlorophthalic anhydride)

HMDB0258873
     RDKit          3D
Tetrachlorophthalic anhydride
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1470    2.5451    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.3414    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.3087    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.9060   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.0530   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.6098   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -1.4261   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.1565   -0.1983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8895   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.8851   -0.1675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.4842   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.1675    0.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.2871    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.0212    0.1704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.7707    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
 15  6  1  0
M  END
Download

3D SDF for HMDB0258873 (Tetrachlorophthalic anhydride)


  Mrv1572004191602422D          

 15 16  0  0  0  0            999 V2000
    0.6411   -0.2854    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
    1.3556    0.1271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -0.2854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701   -1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435   -0.0305    0.0000 C   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
    1.3556    0.9521    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3556   -2.3479    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.1271    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.7845   -1.5229    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.7541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984   -2.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284   -0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258873

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11

> <INCHI_KEY>
AUHHYELHRWCWEZ-UHFFFAOYSA-N

> <FORMULA>
C8Cl4O3

> <MOLECULAR_WEIGHT>
285.89

> <EXACT_MASS>
283.8601547

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
21.77963919768144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrachloro-1,3-dihydro-2-benzofuran-1,3-dione

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.838762347666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.969518401704498

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
56.58420000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrachlorophthalic anhydride

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0258873 (Tetrachlorophthalic anhydride)

HMDB0258873
     RDKit          3D
Tetrachlorophthalic anhydride
 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.1470    2.5451    0.1915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8768    1.3414    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7760    0.3087    0.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0949   -0.9060   -0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5800   -2.0530   -0.0841 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6553   -0.6098   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4637   -1.4261   -0.0952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622   -3.1565   -0.1983 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -0.8895   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -1.8851   -0.1675 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    0.4842   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4929    1.1675    0.0148 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.2871    0.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9349    3.0212    0.1704 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5344    0.7707    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
 13 15  2  0
 15  2  1  0
 15  6  1  0
M  END
Download

PDB for HMDB0258873 (Tetrachlorophthalic anhydride)

HEADER    PROTEIN                                 19-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-16         0                                  
HETATM    1  C   UNK     0       1.197  -0.533   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.197  -2.073   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.530   0.237   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.530  -2.843   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.864  -0.533   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864  -2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.268  -0.057   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.268  -2.549   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0       2.530   1.777   0.000  0.00  0.00          Cl+0
HETATM   10 Cl   UNK     0       2.530  -4.383   0.000  0.00  0.00          Cl+0
HETATM   11 Cl   UNK     0       5.198   0.237   0.000  0.00  0.00          Cl+0
HETATM   12 Cl   UNK     0       5.198  -2.843   0.000  0.00  0.00          Cl+0
HETATM   13  O   UNK     0      -0.744   1.408   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.744  -4.013   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -1.173  -1.303   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1    4    8                                                  
CONECT    3    1    5    9                                                  
CONECT    4    2    6   10                                                  
CONECT    5    3    6   11                                                  
CONECT    6    4    5   12                                                  
CONECT    7    1   13   15                                                  
CONECT    8    2   14   15                                                  
CONECT    9    3                                                            
CONECT   10    4                                                            
CONECT   11    5                                                            
CONECT   12    6                                                            
CONECT   13    7                                                            
CONECT   14    8                                                            
CONECT   15    7    8                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END
Download

3D PDB for HMDB0258873 (Tetrachlorophthalic anhydride)

COMPND    HMDB0258873
HETATM    1  O1  UNL     1      -2.147   2.545   0.191  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.877   1.341   0.113  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.776   0.309   0.064  1.00  0.00           O  
HETATM    4  C2  UNL     1      -2.095  -0.906  -0.022  1.00  0.00           C  
HETATM    5  O3  UNL     1      -2.580  -2.053  -0.084  1.00  0.00           O  
HETATM    6  C3  UNL     1      -0.655  -0.610  -0.027  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.464  -1.426  -0.095  1.00  0.00           C  
HETATM    8 CL1  UNL     1       0.262  -3.156  -0.198  1.00  0.00          CL  
HETATM    9  C5  UNL     1       1.734  -0.890  -0.083  1.00  0.00           C  
HETATM   10 CL2  UNL     1       3.165  -1.885  -0.168  1.00  0.00          CL  
HETATM   11  C6  UNL     1       1.866   0.484  -0.001  1.00  0.00           C  
HETATM   12 CL3  UNL     1       3.493   1.167   0.015  1.00  0.00          CL  
HETATM   13  C7  UNL     1       0.745   1.287   0.067  1.00  0.00           C  
HETATM   14 CL4  UNL     1       0.935   3.021   0.170  1.00  0.00          CL  
HETATM   15  C8  UNL     1      -0.534   0.771   0.056  1.00  0.00           C  
CONECT    1    2    2
CONECT    2    3   15
CONECT    3    4
CONECT    4    5    5    6
CONECT    6    7    7   15
CONECT    7    8    9
CONECT    9   10   11   11
CONECT   11   12   13
CONECT   13   14   15   15
END
Download

SMILES for HMDB0258873 (Tetrachlorophthalic anhydride)

ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O
Download

INCHI for HMDB0258873 (Tetrachlorophthalic anhydride)

InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
1,3-Dioxy-4,5,6,7-tetrachloroisobenzofuranChEBI
4,5,6,7-Tetrachloro-1,3-isobenzofurandioneChEBI
Etrachlorophthalic acid anhydrideChEBI
TetrathalChEBI
Etrachlorophthalate anhydrideGenerator
Tetrachlorophthalic anhydrideMeSH
Chemical FormulaC8Cl4O3
Average Molecular Weight285.89
Monoisotopic Molecular Weight283.8601547
IUPAC Nametetrachloro-1,3-dihydro-2-benzofuran-1,3-dione
Traditional Nametetrachlorophthalic anhydride
CAS Registry NumberNot Available
SMILES
ClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O
InChI Identifier
InChI=1S/C8Cl4O3/c9-3-1-2(8(14)15-7(1)13)4(10)6(12)5(3)11
InChI KeyAUHHYELHRWCWEZ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phthalic anhydrides. Phthalic anhydrides are compounds containing a phthalic anhydride moiety (or a derivative thereof), which consists of a benzene fused to a furan-1,3-dione.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzofurans
Sub ClassBenzofuranones
Direct ParentPhthalic anhydrides
Alternative Parents
Substituents
  • Phthalic anhydride
  • Phthalic_anhydride
  • Isobenzofuranone
  • Isocoumaran
  • Aryl chloride
  • Aryl halide
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxylic acid anhydride
  • Vinylogous halide
  • Carboxylic acid derivative
  • Oxacycle
  • Organohalogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organochloride
  • Organooxygen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
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
logP3.77ALOGPS
logP3.84ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area43.37 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity56.58 m³·mol⁻¹ChemAxon
Polarizability21.78 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+150.30430932474
DeepCCS[M-H]-147.94630932474
DeepCCS[M-2H]-181.33430932474
DeepCCS[M+Na]+156.52730932474
AllCCS[M+H]+148.732859911
AllCCS[M+H-H2O]+145.032859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.232859911
AllCCS[M-H]-132.832859911
AllCCS[M+Na-2H]-132.532859911
AllCCS[M+HCOO]-132.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.7.25 minutes32390414
Predicted by Siyang on May 30, 202219.6746 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.97 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2956.1 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid725.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid273.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid561.9 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid435.3 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid766.1 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 Acid977.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)950.0 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1506.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid574.2 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1897.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid604.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid688.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1190.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA540.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water439.1 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Tetrachlorophthalic anhydrideClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O3267.9Standard polar33892256
Tetrachlorophthalic anhydrideClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O2056.1Standard non polar33892256
Tetrachlorophthalic anhydrideClC1=C(Cl)C(Cl)=C(Cl)C2=C1C(=O)OC2=O2019.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Tetrachlorophthalic anhydride GC-MS (Non-derivatized) - 70eV, Positivesplash10-000i-0090000000-994a011a61544daee8ad2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Tetrachlorophthalic anhydride 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 - Tetrachlorophthalic anhydride 10V, Positive-QTOFsplash10-001i-0090000000-331eacd1c7f537d33a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrachlorophthalic anhydride 20V, Positive-QTOFsplash10-001i-0090000000-331eacd1c7f537d33a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrachlorophthalic anhydride 40V, Positive-QTOFsplash10-001i-0090000000-331eacd1c7f537d33a5b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrachlorophthalic anhydride 10V, Negative-QTOFsplash10-001i-0090000000-cb878fd6f287bb6c26802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrachlorophthalic anhydride 20V, Negative-QTOFsplash10-001i-0090000000-cb878fd6f287bb6c26802016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Tetrachlorophthalic anhydride 40V, Negative-QTOFsplash10-001i-0090000000-cb878fd6f287bb6c26802016-08-03Wishart 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 ID8023
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID59097
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1286931
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 ]