ContaminantDB: SAR102779

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:14:50 UTC

Update Date

2026-04-03 01:25:22 UTC

Accession Number

CHEM019533

Identification

Common Name

SAR102779

Class

Small Molecule

Description

SAR102779 belongs to the morpholines, a subclass of oxazinanes within the organic compounds. It is classified as an organoheterocyclic compound with the formula C35H38Cl2FN3O7. With an average molecular weight of 702.60 g/mol, SAR102779 is a heavy molecule.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₅H₃₈Cl₂FN₃O₇

Average Molecular Mass

702.600 g/mol

Monoisotopic Mass

701.207 g/mol

CAS Registry Number

NOCAS_47387

IUPAC Name

Not Available

Traditional Name

N-(1-{2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl}-4-(3-fluorophenyl)piperidin-4-yl)ethanimidic acid; succinic acid

SMILES

OC(=O)CCC(O)=O.CC(O)=NC1(CCN(CC[C@]2(CN(C(=O)CO2)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC(F)=CC=C1

InChI Identifier

InChI=1S/C31H32Cl2FN3O3.C4H6O4/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26;5-3(6)1-2-4(7)8/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38);1-2H2,(H,5,6)(H,7,8)/t31-;/m0./s1

InChI Key

XGCWGIQCKROJJU-YNMZEGNTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Phenylmorpholines

Alternative Parents

Substituents

Phenylmorpholine
Phenylpiperidine
1,2-dichlorobenzene
Chlorobenzene
Fluorobenzene
Halobenzene
Aralkylamine
Aryl chloride
Aryl fluoride
Aryl halide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Piperidine
Benzenoid
Acetamide
Tertiary carboxylic acid amide
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Lactam
Amino acid or derivatives
Oxacycle
Azacycle
Carboxylic acid derivative
Dialkyl ether
Ether
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic nitrogen compound
Organic oxide
Organohalogen compound
Carbonyl group
Organochloride
Organofluoride
Organonitrogen compound
Organooxygen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.00042 g/L	ALOGPS
logP	5.61	ALOGPS
logP	2.66	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Acidic)	5.43	ChemAxon
pKa (Strongest Basic)	9.36	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	65.37 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	155.25 m³·mol⁻¹	ChemAxon
Polarizability	60.35 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	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	splash10-0udi-0000000900-a259d55d47758dd3e7ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0000000900-a259d55d47758dd3e7ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0000000900-a259d55d47758dd3e7ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000000900-b5b5bf25bc33c9ef5abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000000900-b5b5bf25bc33c9ef5abf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000000900-b5b5bf25bc33c9ef5abf	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

60196411

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

SAR102779 (CHEM019533)

Structure for CHEM019533: SAR102779