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Showing NP-Card for Sulfur dioxide (NP0336647)

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Record Information
Version2.0
Created at2024-09-11 07:13:56 UTC
Updated at2024-09-11 07:13:57 UTC
NP-MRD IDNP0336647
Secondary Accession NumbersNone
Natural Product Identification
Common NameSulfur dioxide
DescriptionSulfur dioxide, also known as [SO2] or R-764, belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'. Sulfur dioxide is possibly neutral. Sulfur dioxide is a bitter tasting compound. Outside of the human body,. Sulfur dioxide was first documented in 2007 (PMID: 17956296). Sulfur dioxide is a food preservative.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336647 (Sulfur dioxide)


  Mrv0541 05061308052D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
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3D MOL for NP0336647 (Sulfur dioxide)

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3D SDF for NP0336647 (Sulfur dioxide)

  Mrv0541 05061308052D          

  3  2  0  0  0  0            999 V2000
   -0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  2  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0336647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O=S=O

> <INCHI_IDENTIFIER>
InChI=1S/O2S/c1-3-2

> <INCHI_KEY>
RAHZWNYVWXNFOC-UHFFFAOYSA-N

> <FORMULA>
O2S

> <MOLECULAR_WEIGHT>
64.064

> <EXACT_MASS>
63.961899934

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
4.254734241185147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(oxo-λ⁴-sulfanylidene)oxidane

> <JCHEM_LOGP>
0.31716681366666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
8.6416

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
sulfur dioxide

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336647 (Sulfur dioxide)
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PDB for NP0336647 (Sulfur dioxide)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  O   UNK     0      -1.540   0.000   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       1.540   0.000   0.000  0.00  0.00           O+0
HETATM    3  S   UNK     0       0.000   0.000   0.000  0.00  0.00           S+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2                                                       
MASTER        0    0    0    0    0    0    0    0    3    0    4    0
END

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3D PDB for NP0336647 (Sulfur dioxide)
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SMILES for NP0336647 (Sulfur dioxide)
O=S=O
Download
INCHI for NP0336647 (Sulfur dioxide)
InChI=1S/O2S/c1-3-2
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View in JSmol
Synonyms
ValueSource
[SO2]ChEBI
R-764ChEBI
Schwefel(IV)-oxidChEBI
SchwefeldioxidChEBI
SO2ChEBI
Sulfurous anhydrideChEBI
Sulfurous oxideChEBI
Sulphur dioxideChEBI
Sulphurous anhydrideGenerator
Sulphurous oxideGenerator
Anhydride, sulfurousHMDB
Dioxide, sulfurHMDB
DioxidosulfurHMDB
e220HMDB
FEMA 3039HMDB
Fermenicide liquidHMDB
Fermenicide powderHMDB
oxoSulfane oxideHMDB
Siarki dwutlenekHMDB
Sulfur dioxide (NF)HMDB
Sulfur dioxide (so2)HMDB
Sulfur dioxide (so2) 10% by volume or more so2HMDB
Sulfur oxideHMDB
Sulfur oxide (so2)HMDB
Sulfur superoxideHMDB
Sulfur-dioxideHMDB
Sulfurous acid anhydrideHMDB
Surfur dioxide (anhydrous)HMDB
Chemical FormulaO2S
Average Mass64.0640 Da
Monoisotopic Mass63.96190 Da
IUPAC Name(oxo-λ⁴-sulfanylidene)oxidane
Traditional Namesulfur dioxide
CAS Registry NumberNot Available
SMILES
O=S=O
InChI Identifier
InChI=1S/O2S/c1-3-2
InChI KeyRAHZWNYVWXNFOC-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of inorganic compounds known as other non-metal oxides. These are inorganic compounds containing an oxygen atom of an oxidation state of -2, in which the heaviest atom bonded to the oxygen belongs to the class of 'other non-metals'.
KingdomInorganic compounds  
Super ClassHomogeneous non-metal compounds  
ClassOther non-metal organides  
Sub ClassOther non-metal oxides  
Direct ParentOther non-metal oxides  
Alternative Parents
Substituents
  • Other non-metal oxide
    • 

  • Inorganic oxide
Molecular FrameworkNot Available
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP0.32ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity8.64 m³·mol⁻¹ChemAxon
Polarizability4.25 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034834  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013399  
KNApSAcK IDNot Available
Chemspider ID1087  
KEGG Compound IDC09306  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkSulfur dioxide  
METLIN IDNot Available
PubChem Compound1119  
PDB IDSO2  
ChEBI ID18422  
Good Scents IDNot Available
References
General References
  1. Li L, Moore PK: An overview of the biological significance of endogenous gases: new roles for old molecules. Biochem Soc Trans. 2007 Nov;35(Pt 5):1138-41. doi: 10.1042/BST0351138. [PubMed:17956296  ]