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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:55:01 UTC

Update Date

2022-03-07 02:53:37 UTC

HMDB ID

HMDB0033205

Secondary Accession Numbers

HMDB33205

Metabolite Identification

Common Name

Roxarsone

Description

Roxarsone, 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

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  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

$$$$

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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2-Nitro-1-hydroxybenzene-4-arsonic acid	ChEBI
3-Nitro	ChEBI
3-Nitro-4-hydroxybenzenearsonic acid	ChEBI
3-Nitro-4-hydroxyphenylarsonic acid	ChEBI
4-Hydroxy-3-nitrobenzenearsonic acid	ChEBI
4-Hydroxy-3-nitrophenylarsonic acid	ChEBI
NSC-2101	ChEBI
Ren-O-sal	ChEBI
Roxarson	ChEBI
Roxarsonum	ChEBI
2-Nitro-1-hydroxybenzene-4-arsonate	Generator
3-Nitro-4-hydroxybenzenearsonate	Generator
3-Nitro-4-hydroxyphenylarsonate	Generator
4-Hydroxy-3-nitrobenzenearsonate	Generator
4-Hydroxy-3-nitrophenylarsonate	Generator
(4-Hydroxy-3-nitrobenzene)arsonic acid	HMDB
(4-Hydroxy-3-nitrophenyl)-arsonic acid	HMDB
2-Nitrophenol-4-arsonic acid	HMDB
3-nitro-10	HMDB
3-nitro-20	HMDB
3-nitro-50	HMDB
3-nitro-80	HMDB
3n4HPa	HMDB
4-HYDROXY-3-nitro-benzenearsonIC ACID	HMDB
4-Hydroxy-3-nitrophenyl arsonic acid	HMDB
Aklomix-3	HMDB
As-(4-hydroxy-3-nitrophenyl)-arsonic acid	HMDB
C6H6AsNO6	HMDB
nitro acid 100 per cent	HMDB
Nitrophenolarsonic acid	HMDB
Nitrophenoloarsonic acid	HMDB
NSC 2101	HMDB
Ren O-sal	HMDB
Ristat	HMDB
Roxarsone(usan)	HMDB
Roxarsone, ban, inn, usan	HMDB
Acid, 3-nitro-4-hydroxyphenylarsonic	MeSH, HMDB
3 nitro 10	MeSH, HMDB
3 nitro 4 Hydroxyphenylarsonic acid	MeSH, HMDB
3Nitro10	MeSH, HMDB

Chemical Formula

C₆H₆AsNO₆

Average Molecular Weight

263.0365

Monoisotopic Molecular Weight

262.941108346

IUPAC Name

(4-hydroxy-3-nitrophenyl)arsonic acid

Traditional Name

3-nitro

CAS Registry Number

121-19-7

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 Key

XMVJITFPVVRMHC-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.

Kingdom

Super Class

Class

Sub Class

Direct Parent

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:35817 )
phenols (CHEBI:35817 )
organoarsonic acid (CHEBI:35817 )

Ontology

Physiological effect

Health effect

Nervous system disorder

Central nervous system disorder

Psychiatric disorder

Confusion (HMDB: HMDB0033205)
Hallucinations (HMDB: HMDB0033205)

Digestive system disorder

Hepatobiliary disorder

Hepatitis (HMDB: HMDB0033205)

Gastrointestinal disorder

Circulatory system disorder

Vascular disorder

Hypotension (HMDB: HMDB0033205)

Cardiac disorder

Cardiomyopathy (HMDB: HMDB0033205)

Renal system and urinary system

Renal disorder

Renal failure (HMDB: HMDB0033205)

Disposition

Biological location

Cellular substructure

Cytoplasm (HMDB: HMDB0033205)
Extracellular (HMDB: HMDB0033205)

Route of exposure

Parenteral

Dermal (HMDB: HMDB0033205)
Inhalation (HMDB: HMDB0033205)

Enteral

Ingestion (HMDB: HMDB0033205)

Source

Exogenous

Food

Food (HMDB: HMDB0033205)

Process

Not Available

Role

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	300 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Experimental Collision Cross Sections

Adduct Type	Data Source	CCS Value (Å²)	Reference
[M+H]+	Not Available	145.517	http://allccs.zhulab.cn/database/detail?ID=AllCCS00000806

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.86 g/L	ALOGPS
logP	0.17	ALOGPS
logP	0.6	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	3.43	ChemAxon
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	123.58 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	41.35 m³·mol⁻¹	ChemAxon
Polarizability	18.08 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	147.4	32859911
AllCCS	[M+H-H2O]+	143.9	32859911
AllCCS	[M+NH4]+	150.7	32859911
AllCCS	[M+Na]+	151.6	32859911
AllCCS	[M-H]-	143.9	32859911
AllCCS	[M+Na-2H]-	144.5	32859911
AllCCS	[M+HCOO]-	145.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Roxarsone	OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O	3050.0	Standard polar	33892256
Roxarsone	OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O	2472.5	Standard non polar	33892256
Roxarsone	OC1=C(C=C(C=C1)[As](O)(O)=O)N(=O)=O	1962.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Roxarsone,1TMS,isomer #1	C[Si](C)(C)OC1=CC=C([As](=O)(O)O)C=C1[N+](=O)[O-]	1885.4	Semi standard non polar	33892256
Roxarsone,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C([As](=O)(O)O)C=C1[N+](=O)[O-]	2230.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Roxarsone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1790000000-f715c8649a77c00beb03	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxarsone GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7495000000-960cbe4266d513123513	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Roxarsone GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 15V, Negative-QTOF	splash10-0006-0190000000-88bf28abdc541f278873	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 30V, Negative-QTOF	splash10-0f6x-0890000000-47126f3e1c9cf9440afc	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 60V, Negative-QTOF	splash10-05fr-2900000000-7502d3e66b8a204dcfde	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 45V, Negative-QTOF	splash10-0zmi-0900000000-9eaa83883e1374b2a22c	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 90V, Negative-QTOF	splash10-0a4j-4900000000-73c97b0591ba3548ce73	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 75V, Negative-QTOF	splash10-0aba-4900000000-625b3990a2d44b3440a0	2021-09-20	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Roxarsone 30V, Positive-QTOF	splash10-0f6x-0890000000-c0198066c21a444a325e	2021-09-20	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 10V, Positive-QTOF	splash10-03di-0090000000-7283a1d879b75c66222f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 20V, Positive-QTOF	splash10-052r-0090000000-39a3f59584592464e81f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 40V, Positive-QTOF	splash10-0bt9-0490000000-87933a723d1263ada5d5	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 10V, Negative-QTOF	splash10-0udi-0090000000-965c468eb37bebb7ec67	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 20V, Negative-QTOF	splash10-03di-0090000000-06c411aff1d24a3623e6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 40V, Negative-QTOF	splash10-00di-5940000000-d34c64ce51c0e25129a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 10V, Positive-QTOF	splash10-03di-0090000000-0d1de734f0360de6fadd	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 20V, Positive-QTOF	splash10-03di-0090000000-1989c13e3d39374e05b9	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 40V, Positive-QTOF	splash10-002r-9100000000-d15122f048164952f52f	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 10V, Negative-QTOF	splash10-03di-0090000000-52aea2c6a5a77a1fa17e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 20V, Negative-QTOF	splash10-03di-0090000000-52aea2c6a5a77a1fa17e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Roxarsone 40V, Negative-QTOF	splash10-00di-0900000000-9f20db1f83edf6d96931	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB11458

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB011218

KNApSAcK ID

Not Available

Chemspider ID

4925

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Roxarsone

METLIN ID

Not Available

PubChem Compound

5104

PDB ID

Not Available

ChEBI ID

35817

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for Roxarsone (HMDB0033205)

MOL for HMDB0033205 (Roxarsone)

3D MOL for HMDB0033205 (Roxarsone)

3D SDF for HMDB0033205 (Roxarsone)

3D-SDF for HMDB0033205 (Roxarsone)

PDB for HMDB0033205 (Roxarsone)

3D PDB for HMDB0033205 (Roxarsone)

SMILES for HMDB0033205 (Roxarsone)

INCHI for HMDB0033205 (Roxarsone)

Structure for HMDB0033205 (Roxarsone)

3D Structure for HMDB0033205 (Roxarsone)

Experimental Collision Cross Sections

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra