ChemFOnt: Showing chemical card for 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid (CFc000225248)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:27 UTC

Chemfont ID

CFc000225248

Molecule Identification

Common Name

3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid

Definition

CGS 35066 belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring. Based on a literature review a significant number of articles have been published on CGS 35066.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propionic acid	MeSH
3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoate	Generator

Chemical Formula

C₁₆H₁₆NO₆P

Average Molecular Weight

349.279

Monoisotopic Molecular Weight

349.071524237

IUPAC Name

3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

Traditional Name

3-{8-oxatricyclo[7.4.0.0^{2,7}]trideca-1(13),2(7),3,5,9,11-hexaen-5-yl}-2-[(phosphonomethyl)amino]propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C(CC1=CC2=C(C=C1)C1=CC=CC=C1O2)NCP(O)(O)=O

InChI Identifier

InChI=1S/C16H16NO6P/c18-16(19)13(17-9-24(20,21)22)7-10-5-6-12-11-3-1-2-4-14(11)23-15(12)8-10/h1-6,8,13,17H,7,9H2,(H,18,19)(H2,20,21,22)

InChI Key

CRUVAUSVWLATAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dibenzofurans. Dibenzofurans are compounds containing a dibenzofuran moiety, which consists of two benzene rings fused to a central furan ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzofurans

Sub Class

Dibenzofurans

Direct Parent

Dibenzofurans

Alternative Parents

Substituents

Dibenzofuran
Alpha-amino acid or derivatives
Benzenoid
Furan
Organophosphonic acid
Organophosphonic acid derivative
Heteroaromatic compound
Monocarboxylic acid or derivatives
Carboxylic acid
Oxacycle
Carboxylic acid derivative
Organophosphorus compound
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.052 g/L	ALOGPS
logP	1.28	ALOGPS
logP	0.46	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	-0.57	ChemAxon
pKa (Strongest Basic)	6.19	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	120 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	85.64 m³·mol⁻¹	ChemAxon
Polarizability	34.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0249868

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21436313

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24868306

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid (CFc000225248)

MOL for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D MOL for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D SDF for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D-SDF for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

PDB for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D PDB for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

SMILES for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

INCHI for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

Structure for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)

3D Structure for CFc000225248 (3-Dibenzofuran-3-yl-2-(phosphonomethylamino)propanoic acid)