(3-chloro-2-hydroxypropyl)-dodecyl-dimethylazanium (CED0260955)

Record Information

Version

1.0

Creation Date

2026-08-29 04:43:45 UTC

Update Date

2026-08-29 04:43:45 UTC

SynCED ID

CED0260955

Secondary Accession Numbers

CHEM305864

Identification

Common Name

(3-chloro-2-hydroxypropyl)-dodecyl-dimethylazanium

Class

Small Molecule

Description

(3-chloro-2-hydroxypropyl)-dodecyl-dimethylazanium is a chemical compound with the formula C17H37ClNO+ and an average molecular weight of 306.90 g/mol. It has been identified in or released from one recorded source: household cleaning and consumer products, specifically cigar cigarettes.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₇H₃₇ClNO+

Average Molecular Mass

Not Available

Monoisotopic Mass

306.256 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCCCCCCCCCCC[N+](C)(C)CC(CCl)O

InChI Identifier

InChI=1S/C17H37ClNO/c1-4-5-6-7-8-9-10-11-12-13-14-19(2,3)16-17(20)15-18/h17,20H,4-16H2,1-3H3/q+1

InChI Key

ROUWPGVROGNVAW-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
830.0 Log mg/kg [470:1500]	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	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000556	Cigar Cigarettes?Cigar cigarettes are a source of synthetic chemical contamination due to the combustion of various tobacco blends and additives.	Household cleaning & consumer products	Not Available
CEDs000563	Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.	Household cleaning & consumer products	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000632	Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.	Textiles, leather & furnishings	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000727	Printing Machines Or Presses?Printing machines or presses commonly utilize synthetic chemicals such as inks, solvents, and cleaning agents.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	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	Sodium- and chloride-dependent creatine transporter 1	P28570	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.484 Applicability Domain 0.484 Statistical Significance 1.00e-05 Supporting Reference Compounds 1 E-value 0.0778492
Click to view 3D structure	Phospholipase B	Q9P8P2	Cryptococcus neoformans	Predicted (SEA)	Prediction Confidence Score 0.429 Applicability Domain 0.429 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 5.50e-04 Supporting Reference Compounds 1 E-value 4.28171
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.467 Statistical Significance 0.0278 Supporting Reference Compounds 425 E-value 216.421
Click to view 3D structure	Mitochondrial carnitine/acylcarnitine carrier protein	O43772	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 4.80e-04 Supporting Reference Compounds 1 E-value 3.73676
Click to view 3D structure	Sarcoplasmic/endoplasmic reticulum calcium ATPase 3	Q64518	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0035 Supporting Reference Compounds 1 E-value 27.4029
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.265 Low confidence Statistical Significance 0.0579 Supporting Reference Compounds 197 E-value 450.981
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.265 Low confidence Statistical Significance 0.0795 Supporting Reference Compounds 127 E-value 619.135
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.249 Applicability Domain 0.265 Low confidence Statistical Significance 0.0518 Supporting Reference Compounds 89 E-value 403.103
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.265 Low confidence Statistical Significance 0.003 Supporting Reference Compounds 15 E-value 23.1991
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.265 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 21 E-value 48.3444
Click to view 3D structure	Ubiquitin-conjugating enzyme E2 N	P61088	Humans	Predicted (SEA)	Prediction Confidence Score 0.239 Applicability Domain 0.259 Low confidence Statistical Significance 0.0057 Supporting Reference Compounds 46 E-value 44.6076
Click to view 3D structure	Geranylgeranyl pyrophosphate synthase	O95749	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.256 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 15 E-value 14.1686
Click to view 3D structure	Farnesyl pyrophosphate synthase	Q0GKD7	Leishmania donovani	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.256 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 14 E-value 12.3002
Click to view 3D structure	Solute carrier family 22 member 2	Q9R0W2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.407 Statistical Significance 7.40e-04 Supporting Reference Compounds 14 E-value 5.76084
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.263 Low confidence Statistical Significance 0.2623 Supporting Reference Compounds 487 E-value 2042.06
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.236 Applicability Domain 0.265 Low confidence Statistical Significance 0.1691 Supporting Reference Compounds 192 E-value 1316.74
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.263 Low confidence Statistical Significance 0.3482 Supporting Reference Compounds 506 E-value 2710.4
Click to view 3D structure	Farnesyl pyrophosphate synthase	P14324	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0042 Supporting Reference Compounds 22 E-value 32.3853
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.237 Low confidence Statistical Significance 0.0134 Supporting Reference Compounds 40 E-value 104.551
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.263 Low confidence Statistical Significance 0.4059 Supporting Reference Compounds 593 E-value 3159.67
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.256 Low confidence Statistical Significance 0.0364 Supporting Reference Compounds 49 E-value 283.76
Click to view 3D structure	Lysophosphatidic acid receptor 4	Q8BLG2	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.226 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 1 E-value 17.049
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.237 Low confidence Statistical Significance 0.179 Supporting Reference Compounds 106 E-value 1393.73
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.223 Applicability Domain 0.237 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 2 E-value 17.2825