dl-Coniine (CED0053945)

Record Information

Version

1.0

Creation Date

2016-05-22 05:58:35 UTC

Update Date

2026-03-31 16:59:41 UTC

Accession Number

CHEM019277

Identification

Common Name

dl-Coniine

Class

Small Molecule

Description

dl-Coniine is an organic compound with the formula C8H17N and an average molecular weight of 127.23 g/mol. dl-Coniine belongs to the alkaloids and derivatives, a superclass within the organic compounds. This substance has been identified in one recorded source, which is indoor air categorized under air, dust & atmospheric transport. The recorded route of exposure for this compound is inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Propyl-piperidine	ChEMBL, HMDB
(+)-Coniine	HMDB
(2S)-2-Propylpiperidine	HMDB
(S)-(+)-ConIIne	HMDB
(S)-beta-Propylpiperidine	HMDB
2-Propylpiperidine	HMDB
alpha-Conine	HMDB
Cicutin	HMDB
Cicutine	HMDB, MeSH
ConIIn	HMDB
ConIIne	HMDB, MeSH
Conine	HMDB
D-Conicine	HMDB
Conicine	MeSH, HMDB
Coniine hydrochloride, (+-)-isomer	MeSH, HMDB
Coniine hydrochloride, (S)-isomer	MeSH, HMDB
Coniine, (+-)-isomer	MeSH, HMDB
Koniin	MeSH, HMDB
Coniine hydrobromide, (S)-isomer	MeSH, HMDB
Coniine, (S)-isomer	MeSH, HMDB

Chemical Formula

C₈H₁₇N

Average Molecular Mass

127.227 g/mol

Monoisotopic Mass

127.136 g/mol

CAS Registry Number

3238-60-6

IUPAC Name

2-propylpiperidine

Traditional Name

2-propylpiperidine

SMILES

CCCC1CCCCN1

InChI Identifier

InChI=1S/C8H17N/c1-2-5-8-6-3-4-7-9-8/h8-9H,2-7H2,1H3

InChI Key

NDNUANOUGZGEPO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkaloids and derivatives. These are naturally occurring chemical compounds that contain mostly basic nitrogen atoms. This group also includes some related compounds with neutral and even weakly acidic properties. Also some synthetic compounds of similar structure are attributed to alkaloids. In addition to carbon, hydrogen and nitrogen, alkaloids may also contain oxygen, sulfur and more rarely other elements such as chlorine, bromine, and phosphorus.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Not Available

Sub Class

Not Available

Direct Parent

Alkaloids and derivatives

Alternative Parents

Substituents

Alkaloid or derivatives
Piperidine
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	3.96 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.04	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	10.58	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	12.03 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	40.38 m³·mol⁻¹	ChemAxon
Polarizability	16.57 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-001i-9100000000-c26fabc7134213b4833a	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-3900000000-a93660d602d0289b5799	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-2900000000-67c5c52c7201f5732a7c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-1c69bae6712bd26746fe	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-f91884ef0b7aaa99a032	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-3900000000-920ec1f5ad3f886bf171	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-a52f6ccdc0b239b8682a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-c0bced012d1c63535a6a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-2e70f41c1a2bec46628f	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-53018ad9ac98b4705c7a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-0900000000-6f9e197509a5097ff0ca	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-8446fd3207355a337a79	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-9800000000-4ec3dcb07ee2c3102a84	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4l-9000000000-51d3e3bf36a0d7a91cf8	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-8c4d68826ec0a10d837d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-1900000000-ab329affc6cbd47d80bc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-9100000000-3baf1c48d9896e0ddb4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-2900000000-0b416b6772b891edc26a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06ec-9100000000-16067e1cadcfcc8ffc3e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-054o-9300000000-6bf48a19d6c3d7a07a5f	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-a5cf938a3cb2f0691e23	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0900000000-d9d10496c76586290695	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0089-9300000000-29e9666e8556f2ad3447	Not Available	View Spectrum
1D NMR	¹H NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, D₂O, predicted)	Not Available	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
528.0	Log mg/kg	[300:940]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
19	Indoor air	Air, dust & atmospheric transport	Not Available

Pathways

0 pathways

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	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	1234.92
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	3311.86
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	1067.39
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	1596.14
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	2789.42
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	1124.61
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P08908	Humans	Predicted (SEA)	2798.13
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	2139.45
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	1727.47
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	2287.99
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	1749.04
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	2182.97
Click to view 3D structure	Alpha-1B adrenergic receptor	P35368	Humans	Predicted (SEA)	2077.33
Click to view 3D structure	Guanine nucleotide-binding protein G(o) subunit alpha	P09471	Humans	Predicted (SEA)	9.73115
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	3586.75
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	5555.94
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q9R0C9	Rattus norvegicus	Predicted (SEA)	1455.47
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	4758.3
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	5380.47
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	6005.52
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	2233.65
Click to view 3D structure	Cytosolic beta-glucosidase	Q9H227	Humans	Predicted (SEA)	5.60514
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	5259.18
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	6728.98
Click to view 3D structure	Cycloartenol-C-24-methyltransferase	Q9LM02	Arabidopsis thaliana	Predicted (SEA)	16.504