ContaminantDB: Fluorescein dilaurate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 13:37:46 UTC

Update Date

2016-11-09 01:23:24 UTC

Accession Number

CHEM045727

Identification

Common Name

Fluorescein dilaurate

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Fluorescein dilauric acid	Generator
Pancreolauryl	MeSH
Pancreolauryl test	MeSH
3'-(Dodecanoyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl dodecanoic acid	Generator

Chemical Formula

C₄₄H₅₆O₇

Average Molecular Mass

696.925 g/mol

Monoisotopic Mass

696.403 g/mol

CAS Registry Number

7308-90-9

IUPAC Name

3'-(dodecanoyloxy)-3-oxo-3H-spiro[2-benzofuran-1,9'-xanthene]-6'-yl dodecanoate

Traditional Name

3'-(dodecanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-6'-yl dodecanoate

SMILES

CCCCCCCCCCCC(=O)OC1=CC2=C(C=C1)C1(OC(=O)C3=CC=CC=C13)C1=C(O2)C=C(OC(=O)CCCCCCCCCCC)C=C1

InChI Identifier

InChI=1S/C44H56O7/c1-3-5-7-9-11-13-15-17-19-25-41(45)48-33-27-29-37-39(31-33)50-40-32-34(49-42(46)26-20-18-16-14-12-10-8-6-4-2)28-30-38(40)44(37)36-24-22-21-23-35(36)43(47)51-44/h21-24,27-32H,3-20,25-26H2,1-2H3

InChI Key

MYTRGBGGRICZGN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as xanthenes. These are polycyclic aromatic compounds containing a xanthene moiety, which consists of two benzene rings joined to each other by a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthenes

Alternative Parents

Substituents

Xanthene
Diaryl ether
Benzofuranone
Phthalide
Isobenzofuranone
Isocoumaran
Tricarboxylic acid or derivatives
Isobenzofuran
Fatty acid ester
Benzenoid
Fatty acyl
Lactone
Carboxylic acid ester
Ether
Carboxylic acid derivative
Oxacycle
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	2.6e-06 g/L	ALOGPS
logP	10.19	ALOGPS
logP	13.11	ChemAxon
logS	-8.4	ALOGPS
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	88.13 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	201.59 m³·mol⁻¹	ChemAxon
Polarizability	83.83 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0540329000-09cd07c77b0ea9952618	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05nb-2911313000-800f4af84185149d6a07	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0613-3940000000-cac2d17eb12f15f91fae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0100029000-e9c69d35e58377d91d66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0292-0701679000-4787811d60fef29c0637	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0159-2616910000-884894612c444f469696	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-fd90fa27e56c823ba203	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052k-7800059000-6851a7384fbf8dd01207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-3900013000-f788025d86a376b425a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-f3dbb0b8532607304a6b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01ot-0100197000-0151e9666d76605e04ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-0100591000-911189c89a35c5a6e14e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0252359

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

73759

ChEBI ID

Not Available

PubChem Compound ID

81743

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluorescein dilaurate (CHEM045727)

Structure for CHEM045727: Fluorescein dilaurate