ChemFOnt: Showing chemical card for Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) (CFc000282802)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:30 UTC

Chemfont ID

CFc000282802

Molecule Identification

Common Name

Rubber, natural-smoked sheet and latex solids (hevea brasiliensis)

Definition

Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) is a member of the class of compounds known as phenyl phosphates. Phenyl phosphates are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group. Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) is slightly soluble (in water) and a moderately acidic compound (based on its pKa). Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) can be found in a number of food items such as sapodilla, fig, chicory, and common salsify, which makes rubber, natural-smoked sheet and latex solids (hevea brasiliensis) a potential biomarker for the consumption of these food products.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
{5-[(aminooxy)methyl]-2-bromophenoxy}phosphonate	Generator

Chemical Formula

C₇H₉BrNO₅P

Average Molecular Weight

298.028

Monoisotopic Molecular Weight

296.940171562

IUPAC Name

{5-[(aminooxy)methyl]-2-bromophenoxy}phosphonic acid

Traditional Name

5-[(aminooxy)methyl]-2-bromophenoxyphosphonic acid

CAS Registry Number

9006-04-6

SMILES

NOCC1=CC(OP(O)(O)=O)=C(Br)C=C1

InChI Identifier

InChI=1S/C7H9BrNO5P/c8-6-2-1-5(4-13-9)3-7(6)14-15(10,11)12/h1-3H,4,9H2,(H2,10,11,12)

InChI Key

WXTCJRIXRVJTPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenyl phosphates. These are aromatic organooxygen compounds containing a phosphate group, which is O-esterified with a phenyl group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic phosphoric acids and derivatives

Sub Class

Phosphate esters

Direct Parent

Phenyl phosphates

Alternative Parents

Substituents

Phenyl phosphate
Phenoxy compound
Bromobenzene
Halobenzene
Aryl bromide
Aryl halide
Monocyclic benzene moiety
Benzenoid
Organic nitrogen compound
Organobromide
Organohalogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303286)

Food

Vegetable

Leaf vegetable

Lettuce (FooDB: FOOD00095)
Endive (FooDB: FOOD00048)

Root vegetable

Chicory (FooDB: FOOD00049)
Common salsify (FooDB: FOOD00457)

Herb and spice

Herb

Dandelion (FooDB: FOOD00181)

Oilseed crop

Sunflower (FooDB: FOOD00086)

Spice

Opium poppy (FooDB: FOOD00438)

Fruit

Other fruit

Fig (FooDB: FOOD00081)

Tropical fruit

Berry

Black elderberry (FooDB: FOOD00166)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.87 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.02	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	1.74	ChemAxon
pKa (Strongest Basic)	3.99	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	102.01 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	57.42 m³·mol⁻¹	ChemAxon
Polarizability	22.15 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

External Links

HMDB ID

HMDB0303286

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010210

KNApSAcK ID

Not Available

Chemspider ID

9006

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Rubber, natural-smoked sheet and latex solids (hevea brasiliensis) (CFc000282802)

MOL for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

3D MOL for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

3D SDF for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

3D-SDF for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

PDB for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

3D PDB for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

SMILES for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

INCHI for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

Structure for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))

3D Structure for CFc000282802 (Rubber, natural-smoked sheet and latex solids (hevea brasiliensis))