Showing metabocard for Cr(6+) (MMDBc0054404)

Xenobiotic
Record Information
Version2.0
StatusDetected and Quantified
Creation Date2022-06-05 23:10:59 UTC
Update Date2025-10-07 16:08:30 UTC
Metabolite IDMMDBc0054404
Metabolite Identification
Common NameCr(6+)
DescriptionCr(6+) is a chromium ion in its hexavalent state, classified as a heavy metal and an environmental pollutant. Its chemical structure features chromium in a +6 oxidation state, often existing as chromate (CrO4^2-) or dichromate (Cr2O7^2-) ions in aqueous solutions. In biological systems, Cr(6+) can participate in redox reactions, leading to the generation of reactive oxygen species, which can cause oxidative stress and damage to cellular components. It is involved in various pathways, including its detection using AIE-active fluorescent probes that act as 'turn-off' sensors for selective identification of Cr(6+) ions, highlighting its relevance in environmental monitoring (PMID:41019816 ). Additionally, Cr(6+) is addressed in waste management strategies, such as the development of biochar from agrifood waste, which is utilized for the removal of Cr(6+) from plating wastewater, showcasing its significance in pollution remediation efforts (PMID:40942577 ). Understanding the chemistry and environmental behavior of Cr(6+) is crucial for developing effective detection and remediation strategies to mitigate its impact on health and ecosystems.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f9aa2582610>


  Mrv0541 02241204142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   6
M  END
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3D MOL for #<Metabolite:0x00007f9aa2582610>

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3D SDF for #<Metabolite:0x00007f9aa2582610>

  Mrv0541 02241204142D          

  1  0  0  0  0  0            999 V2000
    0.0000    0.0000    0.0000 Cr  0  0  0  0  0  0  0  0  0  0  0  0
M  CHG  1   1   6
M  END
> <DATABASE_ID>
MMDBc0054404

> <DATABASE_NAME>
MIME

> <SMILES>
[Cr+6]

> <INCHI_IDENTIFIER>
InChI=1S/Cr/q+6

> <INCHI_KEY>
JOPOVCBBYLSVDA-UHFFFAOYSA-N

> <FORMULA>
Cr

> <MOLECULAR_WEIGHT>
51.9961

> <EXACT_MASS>
51.940511904

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
1.7784

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
6

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
λ⁶-chromium(6+) ion

> <JCHEM_LOGP>
-0.156

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
6

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
0

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
λ⁶-chromium(6+) ion

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f9aa2582610>
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PDB for #<Metabolite:0x00007f9aa2582610>
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1 Cr   UNK     0       0.000   0.000   0.000  0.00  0.00          Cr+6
MASTER        0    0    0    0    0    0    0    0    1    0    0    0
END

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3D PDB for #<Metabolite:0x00007f9aa2582610>
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SMILES for #<Metabolite:0x00007f9aa2582610>
[Cr+6]
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INCHI for #<Metabolite:0x00007f9aa2582610>
InChI=1S/Cr/q+6
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Synonyms
ValueSource
Chromium hexavalent ionChEBI
Chromium ion (6+)ChEBI
Chromium(VI)ChEBI
CR(6+)ChEBI
Hexavalent chromiumMeSH
CR(VI)MeSH
Molecular FormulaCr
Average Mass51.9961
Monoisotopic Mass51.940511904
IUPAC Nameλ⁶-chromium(6+) ion
Traditional Nameλ⁶-chromium(6+) ion
CAS Registry NumberNot Available
SMILES
[Cr+6]
InChI Identifier
InChI=1S/Cr/q+6
InChI KeyJOPOVCBBYLSVDA-UHFFFAOYSA-N