2,2,3,3,4,4,4-Heptafluorobutan-1-amine--hydrogen chloride (1/1) (CED0190907)

Record Information

Version

1.0

Creation Date

2026-04-06 07:20:17 UTC

Update Date

2026-05-21 07:42:21 UTC

SynCED ID

CED0190907

Secondary Accession Numbers

CHEM119793

Identification

Common Name

2,2,3,3,4,4,4-Heptafluorobutan-1-amine--hydrogen chloride (1/1)

Class

Small Molecule

Description

2,2,3,3,4,4,4-Heptafluorobutan-1-amine--hydrogen chloride (1/1) belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C4H5ClF7N and an average molecular weight of 235.53 g/mol. The compound is found in or released from 13 recorded sources across multiple sectors. In the electrical and electronic equipment sector, it is associated with capacitors, cell phones, printed circuit boards, batteries, wires and cables, and one additional source. Within the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. It is also present in food packaging within the food, food processing and cookware sector, and in medical devices within the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is used as a lubricant in both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector, among one other sector. Recorded routes of exposure for this substance include inhalation, oral ingestion, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₅ClF₇N

Average Molecular Mass

235.530 g/mol

Monoisotopic Mass

235.000 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Cl.NCC(F)(F)C(F)(F)C(F)(F)F

InChI Identifier

InChI=1S/C4H4F7N.ClH/c5-2(6,1-12)3(7,8)4(9,10)11;/h1,12H2;1H

InChI Key

OUYUHKFQCFFSBF-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
2143.0 Log mg/kg [1200:3800]	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
CEDs000007	Pesticides?Pesticides are synthetic chemicals designed to prevent, destroy, or control pests that threaten crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000120	Wires and cables?Wires and cables are integral components in the transmission of electrical power and signals.	Electrical & Electronic Equipment	Not Available
CEDs000121	Printed circuit boards?Printed circuit boards (PCBs) are essential components in the manufacturing of electronic devices, serving as the backbone for electrical connections and circuit pathways.	Electrical & Electronic Equipment	Not Available
CEDs000125	Batteries?Batteries are devices that store and release electrical energy through electrochemical reactions.	Electrical & Electronic Equipment	Not Available
CEDs000130	Semiconductors?Semiconductors are materials that possess electrical conductivity between that of conductors and insulators, making them essential for various electronic applications, including transistors, diodes, and integrated circuits.	Electrical & Electronic Equipment	Not Available
CEDs000138	Lubricants?Lubricants are synthetic or petroleum-derived substances used to reduce friction between surfaces in machinery and equipment, enhancing operational efficiency and longevity.	Energy, oil & gas	Not Available
CEDs000147	Food packaging?Food packaging often utilizes synthetic chemicals, such as plastics and coatings, to enhance durability, moisture resistance, and shelf life.	Food, food processing & cookware	Not Available
CEDs000174	Lubricants?Lubricants are synthetic or petroleum-based substances used to reduce friction and wear between moving parts in machinery and equipment.	Industrial manufacturing & chemical processing	Not Available
CEDs000234	Medical devices?Medical devices often incorporate synthetic chemicals in their manufacturing processes, which can contribute to contamination in healthcare settings.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000451	Carpets and Rugs?Carpets and rugs are commonly manufactured using synthetic fibers such as nylon, polyester, and polypropylene, which can be derived from petrochemical sources.	Textiles, leather & furnishings	Not Available
CEDs000454	Synthetic textiles?Synthetic textiles are materials derived from man-made fibers, such as polyester, nylon, and acrylic, which are produced through chemical processes involving petrochemicals.	Textiles, leather & furnishings	Not Available
CEDs000490		Personal care & cosmetics	Not Available
CEDs000492	Cell phones?Cell phones contain a variety of synthetic chemicals and materials, including plastics, metals, and glass, which can contribute to environmental contamination.	Electrical & Electronic Equipment	Not Available
CEDs000493	Capacitors?Capacitors are electronic components that store and release electrical energy, often using dielectric materials that can include synthetic chemicals.	Electrical & Electronic Equipment	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	Acetylpolyamine amidohydrolase	Q48935	Mycoplana ramosa	Predicted (SEA)	Prediction Confidence Score 0.194 Applicability Domain 0.194 Low confidence Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.9767
Click to view 3D structure	Ornithine decarboxylase	P09057	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.171 Applicability Domain 0.286 Low confidence Statistical Significance 2.00e-05 Supporting Reference Compounds 3 E-value 0.155698
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.147 Applicability Domain 0.226 Low confidence Statistical Significance 0.9655 Supporting Reference Compounds 372 E-value 7516.58
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.146 Applicability Domain 0.226 Low confidence Statistical Significance 0.9266 Supporting Reference Compounds 193 E-value 7213.43
Click to view 3D structure	Diamine oxidase [copper-containing]	P19801	Humans	Predicted (SEA)	Prediction Confidence Score 0.145 Applicability Domain 0.286 Low confidence Statistical Significance 0.0447 Supporting Reference Compounds 11 E-value 348.375
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.143 Applicability Domain 0.143 Low confidence Statistical Significance 0.0852 Supporting Reference Compounds 1 E-value 662.964
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.182 Low confidence Statistical Significance 0.9699 Supporting Reference Compounds 242 E-value 7550.28
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.182 Low confidence Statistical Significance 0.9933 Supporting Reference Compounds 472 E-value 7732.45
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.182 Low confidence Statistical Significance 0.9893 Supporting Reference Compounds 407 E-value 7701.7
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.171 Low confidence Statistical Significance 0.9981 Supporting Reference Compounds 823 E-value 7769.9
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.171 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 955 E-value 7774.18
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	Prediction Confidence Score 0.131 Applicability Domain 0.143 Low confidence Statistical Significance 0.9884 Supporting Reference Compounds 315 E-value 7694.93
Click to view 3D structure	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.135 Low confidence Statistical Significance 0.8308 Supporting Reference Compounds 55 E-value 6467.87
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	Prediction Confidence Score 0.127 Applicability Domain 0.15 Low confidence Statistical Significance 0.981 Supporting Reference Compounds 165 E-value 7636.7
Click to view 3D structure	Amine oxidase [flavin-containing] A	P21397	Humans	Predicted (SEA)	Prediction Confidence Score 0.126 Applicability Domain 0.143 Low confidence Statistical Significance 0.9939 Supporting Reference Compounds 241 E-value 7737.75
Click to view 3D structure	TyR1	H9TVJ1	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.125 Applicability Domain 0.125 Low confidence Statistical Significance 0.0616 Supporting Reference Compounds 1 E-value 479.94
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	Prediction Confidence Score 0.124 Applicability Domain 0.15 Low confidence Statistical Significance 0.9868 Supporting Reference Compounds 151 E-value 7682.16
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.124 Applicability Domain 0.15 Low confidence Statistical Significance 0.9846 Supporting Reference Compounds 172 E-value 7665.03
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	Prediction Confidence Score 0.124 Applicability Domain 0.15 Low confidence Statistical Significance 0.9819 Supporting Reference Compounds 157 E-value 7643.7
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.135 Low confidence Statistical Significance 0.0419 Supporting Reference Compounds 6 E-value 326.422
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.171 Low confidence Statistical Significance 0.9991 Supporting Reference Compounds 487 E-value 7778.07
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.135 Low confidence Statistical Significance 0.606 Supporting Reference Compounds 20 E-value 4717.51
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.122 Applicability Domain 0.171 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 686 E-value 7779.24
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.121 Low confidence Statistical Significance 0.0092 Supporting Reference Compounds 1 E-value 71.5434
Click to view 3D structure	Gamma-aminobutyric acid receptor subunit alpha-6	P30191	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.121 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 1 E-value 48.033