Isooctadecanoyl chloride (CED0000327)

Record Information

Version

1.0

Creation Date

2026-04-06 15:15:16 UTC

Update Date

2026-08-20 01:36:54 UTC

SynCED ID

CED0000327

Secondary Accession Numbers

CHEM126677

Identification

Common Name

Isooctadecanoyl chloride

Class

Small Molecule

Description

Isooctadecanoyl chloride belongs to the acyl chlorides, a subclass of acyl halides within the organic compounds. This organohalogen compound has the chemical formula $\text{C}_{18}\text{H}_{35}\text{ClO}$ and an average molecular weight of $302.90\text{ g/mol}$.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₃₅ClO

Average Molecular Mass

302.900 g/mol

Monoisotopic Mass

302.238 g/mol

CAS Registry Number

33144-09-1

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C18H35ClO/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3

InChI Key

LFDKQJVNMJFNGG-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
6087.0 Log mg/kg [3400:11000]	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
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	PubChem
CEDs000615	Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.	Personal care & cosmetics	PubChem
CEDs000618	Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.	Personal care & cosmetics	PubChem
CEDs000662	Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.	Textiles, leather & furnishings	PubChem
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	PubChem
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	PubChem
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	PubChem
CEDs000741	Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.	Paper, pulp & fiber products	PubChem

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	CAI-1 autoinducer sensor kinase/phosphatase CqsS	Q9KM66	Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.303 Statistical Significance 4.90e-04 Supporting Reference Compounds 1 E-value 3.81461
Click to view 3D structure	HTH-type quorum-sensing regulator RhlR	P54292	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	Prediction Confidence Score 0.302 Applicability Domain 0.302 Statistical Significance 1.30e-04 Supporting Reference Compounds 1 E-value 1.01204
Click to view 3D structure	Cytochrome P450 4A4	P10611	Oryctolagus cuniculus	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.297 Low confidence Statistical Significance 1.50e-04 Supporting Reference Compounds 1 E-value 1.16774
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.31 Statistical Significance 0.015 Supporting Reference Compounds 197 E-value 116.774
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.289 Applicability Domain 0.31 Statistical Significance 0.0193 Supporting Reference Compounds 127 E-value 149.938
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.31 Statistical Significance 0.0132 Supporting Reference Compounds 89 E-value 102.605
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 2	Q9WUD2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.31 Statistical Significance 0.0032 Supporting Reference Compounds 21 E-value 25.301
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.31 Statistical Significance 0.0504 Supporting Reference Compounds 192 E-value 392.204
Click to view 3D structure	Histone deacetylase 11	Q96DB2	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.31 Statistical Significance 0.0502 Supporting Reference Compounds 149 E-value 390.647
Click to view 3D structure	UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase	Q5HMD9	Staphylococcus epidermidis (strain ATCC 35984 / RP62A)	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 8.17417
Click to view 3D structure	Phospholipase A2, membrane associated	P14555	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.293 Low confidence Statistical Significance 0.0125 Supporting Reference Compounds 49 E-value 97.6229
Click to view 3D structure	Free fatty acid receptor 1	O14842	Humans	Predicted (SEA)	Prediction Confidence Score 0.245 Applicability Domain 0.31 Statistical Significance 0.0371 Supporting Reference Compounds 56 E-value 289.054
Click to view 3D structure	Alkaline ceramidase 2	Q5QJU3	Humans	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 0.0113 Supporting Reference Compounds 1 E-value 87.8139
Click to view 3D structure	G-protein coupled receptor 84	Q9NQS5	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.31 Statistical Significance 0.0037 Supporting Reference Compounds 15 E-value 28.8821
Click to view 3D structure	Protein deacetylase HDAC6	Q9UBN7	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.286 Low confidence Statistical Significance 0.3684 Supporting Reference Compounds 553 E-value 2868.35
Click to view 3D structure	Histone deacetylase 1	Q13547	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.286 Low confidence Statistical Significance 0.3474 Supporting Reference Compounds 497 E-value 2704.64
Click to view 3D structure	Cytochrome P450 2C23	P24470	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.237 Low confidence Statistical Significance 9.00e-04 Supporting Reference Compounds 1 E-value 7.00643
Click to view 3D structure	Histone deacetylase 8	Q9BY41	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.286 Low confidence Statistical Significance 0.2616 Supporting Reference Compounds 317 E-value 2036.77
Click to view 3D structure	Phospholipase A2, membrane associated	P31482	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.293 Low confidence Statistical Significance 0.0054 Supporting Reference Compounds 11 E-value 42.2721
Click to view 3D structure	Phospholipase A2 group V	P39877	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.293 Low confidence Statistical Significance 0.0076 Supporting Reference Compounds 19 E-value 59.0876
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.273 Low confidence Statistical Significance 0.136 Supporting Reference Compounds 106 E-value 1058.83
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.001 Supporting Reference Compounds 1 E-value 7.86277
Click to view 3D structure	Esterase	A3QR02	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.231 Low confidence Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.48557
Click to view 3D structure	Transient receptor potential cation channel subfamily V member 1	Q8NER1	Humans	Predicted (SEA)	Prediction Confidence Score 0.225 Applicability Domain 0.25 Low confidence Statistical Significance 0.1489 Supporting Reference Compounds 104 E-value 1159.33
Click to view 3D structure	Thrombospondin-1	P07996	Humans	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.224 Low confidence Statistical Significance 0.0122 Supporting Reference Compounds 1 E-value 95.2096