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Showing metabocard for Roxarsone (HMDB0033205)

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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
Data?1563862368
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
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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
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SMILES for HMDB0033205 (Roxarsone)

OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O
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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)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Nitro-1-hydroxybenzene-4-arsonic acidChEBI
3-NitroChEBI
3-Nitro-4-hydroxybenzenearsonic acidChEBI
3-Nitro-4-hydroxyphenylarsonic acidChEBI
4-Hydroxy-3-nitrobenzenearsonic acidChEBI
4-Hydroxy-3-nitrophenylarsonic acidChEBI
NSC-2101ChEBI
Ren-O-salChEBI
RoxarsonChEBI
RoxarsonumChEBI
2-Nitro-1-hydroxybenzene-4-arsonateGenerator
3-Nitro-4-hydroxybenzenearsonateGenerator
3-Nitro-4-hydroxyphenylarsonateGenerator
4-Hydroxy-3-nitrobenzenearsonateGenerator
4-Hydroxy-3-nitrophenylarsonateGenerator
(4-Hydroxy-3-nitrobenzene)arsonic acidHMDB
(4-Hydroxy-3-nitrophenyl)-arsonic acidHMDB
2-Nitrophenol-4-arsonic acidHMDB
3-nitro-10HMDB
3-nitro-20HMDB
3-nitro-50HMDB
3-nitro-80HMDB
3n4HPaHMDB
4-HYDROXY-3-nitro-benzenearsonIC ACIDHMDB
4-Hydroxy-3-nitrophenyl arsonic acidHMDB
Aklomix-3HMDB
As-(4-hydroxy-3-nitrophenyl)-arsonic acidHMDB
C6H6AsNO6HMDB
nitro acid 100 per centHMDB
Nitrophenolarsonic acidHMDB
Nitrophenoloarsonic acidHMDB
NSC 2101HMDB
Ren O-salHMDB
RistatHMDB
Roxarsone(usan)HMDB
Roxarsone, ban, inn, usanHMDB
Acid, 3-nitro-4-hydroxyphenylarsonicMeSH, HMDB
3 nitro 10MeSH, HMDB
3 nitro 4 Hydroxyphenylarsonic acidMeSH, HMDB
3Nitro10MeSH, HMDB
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
PropertyValueSource
Water Solubility3.86 g/LALOGPS
logP0.17ALOGPS
logP0.6ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)3.43ChemAxon
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area123.58 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity41.35 m³·mol⁻¹ChemAxon
Polarizability18.08 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+147.432859911
AllCCS[M+H-H2O]+143.932859911
AllCCS[M+NH4]+150.732859911
AllCCS[M+Na]+151.632859911
AllCCS[M-H]-143.932859911
AllCCS[M+Na-2H]-144.532859911
AllCCS[M+HCOO]-145.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid90.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1285.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid356.3 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid81.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid203.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid84.4 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid347.8 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 Acid316.5 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)284.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid769.6 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid280.4 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1014.7 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid254.1 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid282.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate557.0 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA322.1 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water256.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
RoxarsoneOC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O3050.0Standard polar33892256
RoxarsoneOC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O2472.5Standard non polar33892256
RoxarsoneOC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O1962.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Roxarsone,1TMS,isomer #1C[Si](C)(C)OC1=CC=C([As](=O)(O)O)C=C1[N+](=O)[O-]1885.4Semi standard non polar33892256
Roxarsone,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C([As](=O)(O)O)C=C1[N+](=O)[O-]2230.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Roxarsone GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-1790000000-f715c8649a77c00beb032017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Roxarsone GC-MS (1 TMS) - 70eV, Positivesplash10-00di-7495000000-960cbe4266d5131235132017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Roxarsone GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 15V, Negative-QTOFsplash10-0006-0190000000-88bf28abdc541f2788732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 30V, Negative-QTOFsplash10-0f6x-0890000000-47126f3e1c9cf9440afc2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 60V, Negative-QTOFsplash10-05fr-2900000000-7502d3e66b8a204dcfde2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 45V, Negative-QTOFsplash10-0zmi-0900000000-9eaa83883e1374b2a22c2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 90V, Negative-QTOFsplash10-0a4j-4900000000-73c97b0591ba3548ce732021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 75V, Negative-QTOFsplash10-0aba-4900000000-625b3990a2d44b3440a02021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Roxarsone 30V, Positive-QTOFsplash10-0f6x-0890000000-c0198066c21a444a325e2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 10V, Positive-QTOFsplash10-03di-0090000000-7283a1d879b75c66222f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 20V, Positive-QTOFsplash10-052r-0090000000-39a3f59584592464e81f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 40V, Positive-QTOFsplash10-0bt9-0490000000-87933a723d1263ada5d52016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 10V, Negative-QTOFsplash10-0udi-0090000000-965c468eb37bebb7ec672016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 20V, Negative-QTOFsplash10-03di-0090000000-06c411aff1d24a3623e62016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 40V, Negative-QTOFsplash10-00di-5940000000-d34c64ce51c0e25129a22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 10V, Positive-QTOFsplash10-03di-0090000000-0d1de734f0360de6fadd2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 20V, Positive-QTOFsplash10-03di-0090000000-1989c13e3d39374e05b92021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 40V, Positive-QTOFsplash10-002r-9100000000-d15122f048164952f52f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 10V, Negative-QTOFsplash10-03di-0090000000-52aea2c6a5a77a1fa17e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 20V, Negative-QTOFsplash10-03di-0090000000-52aea2c6a5a77a1fa17e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Roxarsone 40V, Negative-QTOFsplash10-00di-0900000000-9f20db1f83edf6d969312021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
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.. .