ContaminantDB: dl-Homatropine

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:42:33 UTC

Update Date

2016-11-09 01:15:41 UTC

Accession Number

CHEM017873

Identification

Common Name

dl-Homatropine

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetic acid	Generator
AK-homatropine	MeSH
I - homatrine	MeSH
Homatropine sulfate (1:1), (3(S)-endo)-isomer	MeSH
Homatropine hydrochloride, (endo-(+-)-isomer)	MeSH
Homatropine sulfate (1:1), (3(R)-endo)-isomer	MeSH
Homatropine, exo-(+-)-isomer	MeSH
Americal brand OF homatropine hydrobromide	MeSH
Minims-homatropin	MeSH
Minims-homatropine hydrobromide	MeSH
Homatropine sulfate (2:1), endo-isomer	MeSH
Homatropin - pos	MeSH
isopto Homatropine	MeSH
Homatropine hydrobromide, (endo-(+-)-isomer)	MeSH
Homatropine, (3(S)-endo)-isomer	MeSH

Chemical Formula

C₁₆H₂₁NO₃

Average Molecular Mass

275.348 g/mol

Monoisotopic Mass

275.152 g/mol

CAS Registry Number

87-00-3

IUPAC Name

8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-hydroxy-2-phenylacetate

Traditional Name

8-methyl-8-azabicyclo[3.2.1]octan-3-yl hydroxy(phenyl)acetate

SMILES

CN1C2CCC1CC(C2)OC(=O)C(O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3

InChI Key

ZTVIKZXZYLEVOL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Monocyclic benzene moiety
Piperidine
N-alkylpyrrolidine
Benzenoid
Pyrrolidine
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxide
Aromatic alcohol
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	5.57 g/L	ALOGPS
logP	1.91	ALOGPS
logP	1.59	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	11.99	ChemAxon
pKa (Strongest Basic)	9.38	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	75.81 m³·mol⁻¹	ChemAxon
Polarizability	30.22 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-1900000000-184d398ebf2ec3e80348	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-006x-3900000000-35d26e7e551802cf42dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0090000000-148a59ab9e4194342cec	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-9300000000-9d4bb3cdc9ce085a10e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0390000000-99d298e64b96de3a4e57	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0390000000-a089d9790e97ad08f48a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-9300000000-4ff2807902e52a7c1693	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0090000000-ba0dcc594f04e25cf201	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-006x-4900000000-047f0acc726cc71510d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0390000000-cb33797aaf16c432129d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0090000000-390792f2cc46a10e692d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-004i-0290000000-759fbe5da839c5ddbbe0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-006x-3900000000-fd6c4bbd4fead171a391	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0006-9400000000-be099868cc172d9d7541	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004l-0960000000-937ed5bf11f9657beeba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-05ic-0900000000-5672ae265caa4a1ca331	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00b9-3900000000-ebf618bdbc7f24815806	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-006x-0950000000-7101dfedb53688caccbf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-1900000000-b31bd6cb409124cec783	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fu-3900000000-d128c147dbf5cd4f384d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-dd81dda4b6d1578069b0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-1890000000-cdce90a71668add7b0ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002b-9300000000-8e96746a09e70838f9ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0390000000-786082c3653bf0c291f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-3910000000-065a3d395ca8da552ba6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-056r-9600000000-076b34c35c0cda979246	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

HMDB0253199

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

3497

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

dl-Homatropine (CHEM017873)

Structure for CHEM017873: dl-Homatropine