(+)-(S,S)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran (CED0075861)

Record Information

Version

1.0

Creation Date

2016-06-03 10:41:10 UTC

Update Date

2026-03-26 20:15:04 UTC

SynCED ID

CED0075861

Secondary Accession Numbers

CHEM043192

Identification

Common Name

(+)-(S,S)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran

Class

Small Molecule

Description

(+)-(S,S)-6-fluoro-3,4-dihydro-2-(2-oxiranyl)-2H-1-benzopyran belongs to the 1-benzopyrans, a subclass of benzopyrans within the organic compounds. This organoheterocyclic compound has the chemical formula C11H11FO2 and an average molecular weight of 194.21 g/mol. It has been found in or released from one recorded source: drinking water and water supply (drinking water). The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₁FO₂

Average Molecular Mass

194.205 g/mol

Monoisotopic Mass

194.074 g/mol

CAS Registry Number

129050-23-3

IUPAC Name

6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran

Traditional Name

6-fluoro-2-(oxiran-2-yl)-3,4-dihydro-2H-1-benzopyran

SMILES

FC1=CC=C2OC(CCC2=C1)C1CO1

InChI Identifier

InChI=1S/C11H11FO2/c12-8-2-4-9-7(5-8)1-3-10(14-9)11-6-13-11/h2,4-5,10-11H,1,3,6H2

InChI Key

GVZDIJGBXSDSEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 1-benzopyrans. These are organic aromatic compounds that 1-benzopyran, a bicyclic compound made up of a benzene ring fused to a pyran, so that the oxygen atom is at the 1-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

1-benzopyrans

Alternative Parents

Substituents

1-benzopyran
Alkyl aryl ether
Benzenoid
Aryl halide
Aryl fluoride
Oxacycle
Ether
Oxirane
Dialkyl ether
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organofluoride
Organohalogen compound
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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.62 g/L	ALOGPS
logP	1.93	ALOGPS
logP	2.34	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.76 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.06 m³·mol⁻¹	ChemAxon
Polarizability	19.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-7e35fab4aca2524147e2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-350d525704f86f3f8086	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0595-7900000000-1369d7ea092f7d3c9248	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-0900000000-f1eb4b0eba9b729386b1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-1900000000-ae9f5fb5722442019999	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9400000000-9481cb7aadf2bb14e008	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
630.0 Log mg/kg [350:1100]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Leucine--tRNA ligase, cytoplasmic	P26637	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.302 Statistical Significance 1.10e-04 Supporting Reference Compounds 1 E-value 0.856341
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.295 Low confidence Statistical Significance 0.2609 Supporting Reference Compounds 1103 E-value 2030.85
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.295 Low confidence Statistical Significance 0.2595 Supporting Reference Compounds 953 E-value 2020.58
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.295 Low confidence Statistical Significance 0.2966 Supporting Reference Compounds 861 E-value 2309.09
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.25 Low confidence Statistical Significance 0.3583 Supporting Reference Compounds 955 E-value 2789.42
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.242 Applicability Domain 0.295 Low confidence Statistical Significance 0.2112 Supporting Reference Compounds 528 E-value 1644.1
Click to view 3D structure	Norepinephrine transporter	Q9WTR4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.259 Low confidence Statistical Significance 0.0446 Supporting Reference Compounds 112 E-value 346.896
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.25 Low confidence Statistical Significance 0.2774 Supporting Reference Compounds 593 E-value 2159.3
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.295 Low confidence Statistical Significance 0.2056 Supporting Reference Compounds 380 E-value 1600.66
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.4119 Supporting Reference Compounds 823 E-value 3206.3
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.2975 Supporting Reference Compounds 565 E-value 2316.17
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.25 Low confidence Statistical Significance 0.27 Supporting Reference Compounds 487 E-value 2101.7
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.295 Low confidence Statistical Significance 0.2903 Supporting Reference Compounds 541 E-value 2260.04
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.3264 Supporting Reference Compounds 507 E-value 2541.0
Click to view 3D structure	D(4) dopamine receptor	P21917	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.295 Low confidence Statistical Significance 0.3237 Supporting Reference Compounds 524 E-value 2520.37
Click to view 3D structure	Alpha-2C adrenergic receptor	P18825	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.25 Low confidence Statistical Significance 0.2142 Supporting Reference Compounds 386 E-value 1667.92
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.1239 Supporting Reference Compounds 203 E-value 964.863
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.25 Low confidence Statistical Significance 0.1846 Supporting Reference Compounds 297 E-value 1436.94
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.271 Low confidence Statistical Significance 0.3453 Supporting Reference Compounds 536 E-value 2688.13
Click to view 3D structure	Sodium/calcium exchanger 1	P32418	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.225 Low confidence Statistical Significance 0.0069 Supporting Reference Compounds 1 E-value 54.1052
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 0.5064 Supporting Reference Compounds 686 E-value 3942.44
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.23 Low confidence Statistical Significance 0.3888 Supporting Reference Compounds 451 E-value 3027.17
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.233 Low confidence Statistical Significance 0.8583 Supporting Reference Compounds 1498 E-value 6681.64
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.25 Low confidence Statistical Significance 0.3496 Supporting Reference Compounds 340 E-value 2721.45
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.241 Low confidence Statistical Significance 0.5157 Supporting Reference Compounds 562 E-value 4015.07