Showing Compound Roxarsone (FDB011218)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:31 UTC

Update date

2018-05-28 23:29:47 UTC

Primary ID

FDB011218

Secondary Accession Numbers

Not Available

Chemical Information

FooDB 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.

CAS Number

121-19-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
(4-Hydroxy-3-nitrobenzene)arsonic acid	HMDB
(4-Hydroxy-3-nitrophenyl)-arsonic acid	HMDB
2-Nitro-1-hydroxybenzene-4-arsonate	Generator
2-Nitro-1-hydroxybenzene-4-arsonic acid	ChEBI
2-Nitrophenol-4-arsonic acid	HMDB
3 nitro 10	MeSH, HMDB
3 nitro 4 Hydroxyphenylarsonic acid	MeSH, HMDB
3-Nitro	ChEBI
3-nitro-10	HMDB
3-Nitro-10	biospider

Showing 1 to 10 of 56 entries

Predicted 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

Chemical Formula

C6H6AsNO6

IUPAC name

(4-hydroxy-3-nitrophenyl)arsonic acid

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

Isomeric SMILES

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

Average Molecular Weight

263.0365

Monoisotopic Molecular Weight

262.941108346

Classification

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

Ingestion

Source:

Food

Biological location:

Subcellular:

Cytoplasm

Cell and elements:

Extracellular

Role

Industrial application:

Pharmaceutical industry:

Pharmaceutical

Biological role:

Nutrient

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 27.40%; H 2.30%; As 28.48%; N 5.32%; O 36.50%	DFC
Melting Point	Mp 300°	DFC
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Roxarsone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0002-1790000000-f715c8649a77c00beb03	Spectrum
Predicted GC-MS	Roxarsone, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00di-7495000000-960cbe4266d513123513	Spectrum
Predicted GC-MS	Roxarsone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

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

NMR

Not Available

External Links

ChemSpider ID

4925

ChEMBL ID

CHEMBL1321154

KEGG Compound ID

Not Available

Pubchem Compound ID

5104

Pubchem Substance ID

Not Available

ChEBI ID

35817

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB33205

CRC / DFC (Dictionary of Food Compounds) ID

GFP49-M:GFP49-M

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Roxarsone (FDB011218)

Structure for FDB011218 (Roxarsone)