Hmdb loader

Showing metabocard for Roxarsone (HMDB0033205)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...Show more...
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:55:01 UTC
Update Date2022-03-07 02:53:37 UTC
HMDB IDHMDB0033205
Secondary Accession Numbers
  • HMDB33205
Metabolite Identification
Common NameRoxarsone
DescriptionRoxarsone, also known as 3-nitro or NSC-2101, belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms. Based on a literature review a significant number of articles have been published on Roxarsone.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0033205 (Roxarsone)

  Mrv1652305271900282D          

 14 14  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145   -2.0625    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
    1.5395   -1.2375    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
Download

3D MOL for HMDB0033205 (Roxarsone)

HMDB0033205
     RDKit          3D
Roxarsone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1999   -2.5006    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -1.3652    0.6667 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8196   -0.8937    0.8282 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5664   -0.4927    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.6353    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.1895   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -0.0464    0.3453 As  0  0  0  0  0  5  0  0  0  0  0  0
    3.5514    0.0218   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.1773    1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.7331    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.1871   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    1.3326   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.5058   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.6596   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.4322    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.7786    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.1247    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.8599   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.1140   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.3977   -1.6849 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  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  4  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0033205 (Roxarsone)

  Mrv1652305271900282D          

 14 14  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
    1.4289    0.8250    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
    0.7145   -0.4125    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
    0.7145   -1.2375    0.0000 As  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    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
    0.7145   -2.0625    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
    1.5395   -1.2375    0.0000 O   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
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  7  2  0  0  0  0
 13  8  2  0  0  0  0
 14  8  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033205

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)

> <INCHI_KEY>
XMVJITFPVVRMHC-UHFFFAOYSA-N

> <FORMULA>
C6H6AsNO6

> <MOLECULAR_WEIGHT>
263.0365

> <EXACT_MASS>
262.941108346

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
18.081378116736488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4-hydroxy-3-nitrophenyl)arsonic acid

> <ALOGPS_LOGP>
0.17

> <JCHEM_LOGP>
0.5975999999999999

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.383097085092218

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4307263698080965

> <JCHEM_PKA_STRONGEST_BASIC>
-6.757620152699894

> <JCHEM_POLAR_SURFACE_AREA>
123.57999999999998

> <JCHEM_REFRACTIVITY>
41.352

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0033205 (Roxarsone)

HMDB0033205
     RDKit          3D
Roxarsone
 20 20  0  0  0  0  0  0  0  0999 V2000
   -2.1999   -2.5006    0.9758 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5483   -1.3652    0.6667 N   0  0  0  0  0  4  0  0  0  0  0  0
   -3.8196   -0.8937    0.8282 O   0  0  0  0  0  1  0  0  0  0  0  0
   -1.5664   -0.4927    0.1120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.6353    0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7451    0.1895   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6156   -0.0464    0.3453 As  0  0  0  0  0  5  0  0  0  0  0  0
    3.5514    0.0218   -1.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2053    1.1773    1.5555 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.7331    1.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3210    1.1871   -0.9667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0190    1.3326   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9888    0.5058   -0.7464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3500    0.6596   -1.0606 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0730   -1.4322    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.7786    2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7147   -2.1247    0.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    1.8599   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3623    2.1140   -1.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6424    1.3977   -1.6849 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  1  0
  7  8  2  0
  7  9  1  0
  7 10  1  0
  6 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13  4  1  0
  5 15  1  0
  9 16  1  0
 10 17  1  0
 11 18  1  0
 12 19  1  0
 14 20  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0033205 (Roxarsone)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   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   2.310   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       1.334  -3.850   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       2.874  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -1.334   3.850   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    1    3    7                                                  
CONECT    5    3    6    8                                                  
CONECT    6    2    5    9                                                  
CONECT    7    4   10   11   12                                             
CONECT    8    5   13   14                                                  
CONECT    9    6                                                            
CONECT   10    7                                                            
CONECT   11    7                                                            
CONECT   12    7                                                            
CONECT   13    8                                                            
CONECT   14    8                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0033205 (Roxarsone)

COMPND    HMDB0033205
HETATM    1  O1  UNL     1      -2.200  -2.501   0.976  1.00  0.00           O  
HETATM    2  N1  UNL     1      -2.548  -1.365   0.667  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -3.820  -0.894   0.828  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -1.566  -0.493   0.112  1.00  0.00           C  
HETATM    5  C2  UNL     1      -0.223  -0.635   0.415  1.00  0.00           C  
HETATM    6  C3  UNL     1       0.745   0.190  -0.109  1.00  0.00           C  
HETATM    7 AS1  UNL     1       2.616  -0.046   0.345  1.00  0.00          AS  
HETATM    8  O3  UNL     1       3.551   0.022  -1.015  1.00  0.00           O  
HETATM    9  O4  UNL     1       3.205   1.177   1.555  1.00  0.00           O  
HETATM   10  O5  UNL     1       2.857  -1.733   1.077  1.00  0.00           O  
HETATM   11  C4  UNL     1       0.321   1.187  -0.967  1.00  0.00           C  
HETATM   12  C5  UNL     1      -1.019   1.333  -1.272  1.00  0.00           C  
HETATM   13  C6  UNL     1      -1.989   0.506  -0.746  1.00  0.00           C  
HETATM   14  O6  UNL     1      -3.350   0.660  -1.061  1.00  0.00           O  
HETATM   15  H1  UNL     1       0.073  -1.432   1.092  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.572   0.779   2.373  1.00  0.00           H  
HETATM   17  H3  UNL     1       3.715  -2.125   0.759  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.065   1.860  -1.399  1.00  0.00           H  
HETATM   19  H5  UNL     1      -1.362   2.114  -1.946  1.00  0.00           H  
HETATM   20  H6  UNL     1      -3.642   1.398  -1.685  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   13
CONECT    5    6   15
CONECT    6    7   11   11
CONECT    7    8    8    9   10
CONECT    9   16
CONECT   10   17
CONECT   11   12   18
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   20
END
Download

SMILES for HMDB0033205 (Roxarsone)

OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O
Download

INCHI for HMDB0033205 (Roxarsone)

InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
Chemical FormulaC6H6AsNO6
Average Molecular Weight263.0365
Monoisotopic Molecular Weight262.941108346
IUPAC Name(4-hydroxy-3-nitrophenyl)arsonic acid
Traditional Name3-nitro
CAS Registry Number121-19-7
SMILES
OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O
InChI Identifier
InChI=1S/C6H6AsNO6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,9H,(H2,10,11,12)
InChI KeyXMVJITFPVVRMHC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitrophenols. Nitrophenols are compounds containing a nitrophenol moiety, which consists of a benzene ring bearing both a hydroxyl group and a nitro group on two different ring carbon atoms.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassNitrophenols
Direct ParentNitrophenols
Alternative Parents
Substituents
  • Nitrophenol
  • Nitrobenzene
  • Nitroaromatic compound
  • 1-hydroxy-2-unsubstituted benzenoid
  • Monocyclic benzene moiety
  • Pentaorganoarsane
  • C-nitro compound
  • Organic nitro compound
  • Oxygen-containing organoarsenic compound
  • Organic oxoazanium
  • Organic metalloid salt
  • Allyl-type 1,3-dipolar organic compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Organic nitrogen compound
  • Organic salt
  • Organooxygen compound
  • Organonitrogen compound
  • Organoarsenic compound
  • Hydrocarbon derivative
  • Organic oxide
  • 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 applicationBiological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point300 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct TypeData SourceCCS Value (Å2)Reference
[M+H]+Not Available145.517http://allccs.zhulab.cn/database/detail?ID=AllCCS00000806
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 IDDB11458
Phenol Explorer Compound IDNot Available
FooDB IDFDB011218
KNApSAcK IDNot Available
Chemspider ID4925
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkRoxarsone
METLIN IDNot Available
PubChem Compound5104
PDB IDNot Available
ChEBI ID35817
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.. .