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Showing metabocard for Nitarsone (HMDB0031822)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:45:41 UTC
Update Date2022-03-07 02:53:08 UTC
HMDB IDHMDB0031822
Secondary Accession Numbers
  • HMDB31822
Metabolite Identification
Common NameNitarsone
DescriptionNitarsone, also known as histostat or 4-O2c6h4aso3h2, belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group. Based on a literature review a significant number of articles have been published on Nitarsone.
Structure
Data?1563862176
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031822 (Nitarsone)

  Mrv0541 09061400452D          

 13 13  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
    0.0000   -0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0031822 (Nitarsone)

HMDB0031822
     RDKit          3D
Nitarsone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.8570    0.4969   -1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.0295   -0.6220 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3045   -0.6476    0.2315 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0303    0.0102   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6386   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    0.6877   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.1147    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    0.1797    0.6167 As  0  0  0  0  0  5  0  0  0  0  0  0
    2.9212   -0.8468    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.3705   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.8729    1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.5037    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -0.5674    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.0941   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.1862   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.3396   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.4384    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.9700    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.0613    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  5 14  1  0
  6 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0031822 (Nitarsone)

  Mrv0541 09061400452D          

 13 13  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
    0.0000   -0.0000    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
    0.0000    0.8250    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
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 As  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   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  1  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  2  0  0  0  0
 12  8  2  0  0  0  0
 13  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0031822

> <DATABASE_NAME>
hmdb

> <SMILES>
O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)

> <INCHI_KEY>
FUUFQLXAIUOWML-UHFFFAOYSA-N

> <FORMULA>
C6H6AsNO5

> <MOLECULAR_WEIGHT>
247.0371

> <EXACT_MASS>
246.946193724

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
17.225833391286972

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4-nitrophenyl)arsonic acid

> <ALOGPS_LOGP>
0.06

> <JCHEM_LOGP>
0.8819999999999997

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.486911858356553

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.19594099098468

> <JCHEM_POLAR_SURFACE_AREA>
103.35

> <JCHEM_REFRACTIVITY>
39.3711

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
histostat

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0031822 (Nitarsone)

HMDB0031822
     RDKit          3D
Nitarsone
 19 19  0  0  0  0  0  0  0  0999 V2000
   -3.8570    0.4969   -1.6626 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4281   -0.0295   -0.6220 N   0  0  0  0  0  4  0  0  0  0  0  0
   -4.3045   -0.6476    0.2315 O   0  0  0  0  0  1  0  0  0  0  0  0
   -2.0303    0.0102   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1618    0.6386   -1.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1924    0.6877   -0.9176 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7057    0.1147    0.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5938    0.1797    0.6167 As  0  0  0  0  0  5  0  0  0  0  0  0
    2.9212   -0.8468    1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6164   -0.3705   -0.8025 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1030    1.8729    1.1876 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -0.5037    1.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353   -0.5674    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5269    1.0941   -2.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8448    1.1862   -1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611    0.3396   -1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3162    2.4384    1.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726   -0.9700    1.9930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2166   -1.0613    1.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  8 11  1  0
  7 12  1  0
 12 13  2  0
 13  4  1  0
  5 14  1  0
  6 15  1  0
 10 16  1  0
 11 17  1  0
 12 18  1  0
 13 19  1  0
M  CHG  2   2   1   3  -1
M  END
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PDB for HMDB0031822 (Nitarsone)

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   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  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 As   UNK     0       1.334  -2.310   0.000  0.00  0.00          As+0
HETATM    8  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM    9  O   UNK     0       1.334  -3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -0.206  -2.310   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    5                                                       
CONECT    3    1    6                                                       
CONECT    4    2    6                                                       
CONECT    5    1    2    7                                                  
CONECT    6    3    4    8                                                  
CONECT    7    5    9   10   11                                             
CONECT    8    6   12   13                                                  
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    8                                                            
CONECT   13    8                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
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3D PDB for HMDB0031822 (Nitarsone)

COMPND    HMDB0031822
HETATM    1  O1  UNL     1      -3.857   0.497  -1.663  1.00  0.00           O  
HETATM    2  N1  UNL     1      -3.428  -0.030  -0.622  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -4.304  -0.648   0.231  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -2.030   0.010  -0.319  1.00  0.00           C  
HETATM    5  C2  UNL     1      -1.162   0.639  -1.193  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.192   0.688  -0.918  1.00  0.00           C  
HETATM    7  C4  UNL     1       0.706   0.115   0.227  1.00  0.00           C  
HETATM    8 AS1  UNL     1       2.594   0.180   0.617  1.00  0.00          AS  
HETATM    9  O3  UNL     1       2.921  -0.847   1.878  1.00  0.00           O  
HETATM   10  O4  UNL     1       3.616  -0.370  -0.803  1.00  0.00           O  
HETATM   11  O5  UNL     1       3.103   1.873   1.188  1.00  0.00           O  
HETATM   12  C5  UNL     1      -0.167  -0.504   1.082  1.00  0.00           C  
HETATM   13  C6  UNL     1      -1.535  -0.567   0.829  1.00  0.00           C  
HETATM   14  H1  UNL     1      -1.527   1.094  -2.091  1.00  0.00           H  
HETATM   15  H2  UNL     1       0.845   1.186  -1.620  1.00  0.00           H  
HETATM   16  H3  UNL     1       3.761   0.340  -1.461  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.316   2.438   1.128  1.00  0.00           H  
HETATM   18  H5  UNL     1       0.173  -0.970   1.993  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.217  -1.061   1.516  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   14
CONECT    6    7    7   15
CONECT    7    8   12
CONECT    8    9    9   10   11
CONECT   10   16
CONECT   11   17
CONECT   12   13   13   18
CONECT   13   19
END
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SMILES for HMDB0031822 (Nitarsone)

O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O
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INCHI for HMDB0031822 (Nitarsone)

InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H6AsNO5
Average Molecular Weight247.0371
Monoisotopic Molecular Weight246.946193724
IUPAC Name(4-nitrophenyl)arsonic acid
Traditional Namehistostat
CAS Registry Number98-72-6
SMILES
O[As](O)(=O)C1=CC=C(C=C1)N(=O)=O
InChI Identifier
InChI=1S/C6H6AsNO5/c9-7(10,11)5-1-3-6(4-2-5)8(12)13/h1-4H,(H2,9,10,11)
InChI KeyFUUFQLXAIUOWML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrobenzenes. Nitrobenzenes are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNitrobenzenes
Direct ParentNitrobenzenes
Alternative Parents
Substituents
  • Nitrobenzene
  • Nitroaromatic compound
  • Pentaorganoarsane
  • C-nitro compound
  • Organic nitro compound
  • Organic oxoazanium
  • Allyl-type 1,3-dipolar organic compound
  • Oxygen-containing organoarsenic compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic metalloid salt
  • Organic 1,3-dipolar compound
  • Organic nitrogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organonitrogen compound
  • Organoarsenic compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effect
Health effect
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Industrial application
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point298 - 300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
Predicted Chromatographic Properties
Spectra
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB11437
Phenol Explorer Compound IDNot Available
FooDB IDFDB008500
KNApSAcK IDNot Available
Chemspider ID60190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNitarsone
METLIN IDNot Available
PubChem Compound66826
PDB IDNot Available
ChEBI ID62629
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. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .