Showing Compound Halosulfuron-methyl (FDB013429)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:42 UTC

Update date

2015-07-20 22:59:05 UTC

Primary ID

FDB013429

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Halosulfuron-methyl

Description

Halosulfuron-methyl belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group. Based on a literature review a significant number of articles have been published on Halosulfuron-methyl.

CAS Number

100784-20-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

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Synonym	Source
a 841101	HMDB
A 841101	db_source
Battalion	HMDB
C.i. natural brown 3	HMDB
C.i. Natural Brown 3	biospider
Halosulfuron methyl	MeSH, HMDB
Halosulfuron-methyl [iso:bsi]	biospider
Halosulfuron-methyl, bsi	HMDB
Halosulfuron-methyl, BSI	db_source
Halosulphuron-methyl	Generator

Showing 1 to 10 of 19 entries

Predicted Properties

Property	Value	Source
Water Solubility	0.22 g/L	ALOGPS
logP	1.74	ALOGPS
logP	1.45	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	4.53	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	163.63 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	109.13 m³·mol⁻¹	ChemAxon
Polarizability	39.26 Å³	ChemAxon
Number of Rings	2	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

C13H15ClN6O7S

IUPAC name

methyl 3-chloro-5-({[(4,6-dimethoxypyrimidin-2-yl)carbamoyl]amino}sulfonyl)-1-methyl-1H-pyrazole-4-carboxylate

InChI Identifier

InChI=1S/C13H15ClN6O7S/c1-20-10(8(9(14)18-20)11(21)27-4)28(23,24)19-13(22)17-12-15-6(25-2)5-7(16-12)26-3/h5H,1-4H3,(H2,15,16,17,19,22)

InChI Key

FMGZEUWROYGLAY-UHFFFAOYSA-N

Isomeric SMILES

COC(=O)C1=C(N(C)N=C1Cl)S(=O)(=O)NC(=O)NC1=NC(OC)=CC(OC)=N1

Average Molecular Weight

434.812

Monoisotopic Molecular Weight

434.041145261

Classification

Description

Belongs to the class of organic compounds known as pyrazole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrazole ring in which a hydrogen atom is replaced by a carboxylic acid group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Pyrazole carboxylic acids and derivatives

Alternative Parents

Substituents

Pyrazole-4-carboxylic acid or derivatives
Alkyl aryl ether
Sulfonylurea
Aryl chloride
Aryl halide
Pyrimidine
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Heteroaromatic compound
Aminosulfonyl compound
Methyl ester
Vinylogous halide
Vinylogous amide
Carboxylic acid ester
Azacycle
Ether
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Carboximidic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Organochloride
Organohalogen compound
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazoles (CHEBI:81750 )
Sulfonylurea herbicides (C18442 )

Ontology

Disposition

Source:

Food

Role

Biological role:

Nutrient

Environmental role:

Environmental contaminant

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

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Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	pH 7]
Experimental pKa	pKa 3.44 (22°)	DFC
Experimental Water Solubility	pH 5]
Isoelectric point	Not Available
Mass Composition	C 35.91%; H 3.48%; Cl 8.15%; N 19.33%; O 25.76%; S 7.37%	DFC
Melting Point	Mp 176-177°	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	Halosulfuron-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0zgi-2910300000-aa7bd5d3d54e66da1c95	Spectrum
Predicted GC-MS	Halosulfuron-methyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0f79-0140900000-df3dac23df879e904830	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0791100000-099d20b30baf19251ebe	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-08mi-7911000000-e78bfbaec9d2fb4dbf63	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ue9-0721900000-674a20af190d7c5ee689	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zmi-7591200000-b4cbdeacb3a5ba2651f3	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bvi-9641000000-ce6458bea764d344b753	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0fai-0090700000-2917b709870cdfbfb655	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ufr-1890100000-e44cf4fb4eb079c13505	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uml-9801000000-7ca96d6a1a5093033441	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001r-0700900000-7fccdc787261e3bf0ba0	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0900100000-9adce7353aa7173b56f5	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014r-1922100000-59398c62ccafe99ebdb1	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34859

CRC / DFC (Dictionary of Food Compounds) ID

HYM70-L:HZO42-V

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

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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 Halosulfuron-methyl (FDB013429)

Structure for FDB013429 (Halosulfuron-methyl)