1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane (CED0189977)

Record Information

Version

1.0

Creation Date

2026-04-06 06:57:42 UTC

Update Date

2026-08-25 17:07:02 UTC

SynCED ID

CED0189977

Secondary Accession Numbers

CHEM119535

Identification

Common Name

1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane

Class

Small Molecule

Description

1,1,1,2,2,3,3,4,4-Nonafluoro-7,7-diisocyanatoheptane belongs to the isocyanates, a subclass of organonitrogen compounds within the organic compounds. This compound has the chemical formula C9H5F9N2O2 and an average molecular weight of 344.14 g/mol. The substance is found in or released from 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is associated with capacitors, cell phones, printed circuit boards, batteries, wires and cables, and one additional source. In the textiles, leather and furnishings sector, it is found in synthetic textiles as well as carpets and rugs. Other recorded sources include medical devices from the healthcare, pharmaceuticals and veterinary products sector, food packaging from the food, food processing and cookware sector, and lubricants from both the energy, oil and gas sector and the industrial manufacturing and chemical processing sector. One further sector is also recorded. Exposure to this compound can occur through inhalation, oral intake, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₅F₉N₂O₂

Average Molecular Mass

344.137 g/mol

Monoisotopic Mass

344.021 g/mol

CAS Registry Number

306976-22-7

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

FC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(N=C=O)N=C=O

InChI Identifier

InChI=1S/C9H5F9N2O2/c10-6(11,2-1-5(19-3-21)20-4-22)7(12,13)8(14,15)9(16,17)18/h5H,1-2H2

InChI Key

OHPLOIJMWHYFKT-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
579.0 Log mg/kg [330:1000]	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	Liver carboxylesterase 1	P23141	Humans	Predicted (SEA)	Prediction Confidence Score 0.121 Applicability Domain 0.128 Low confidence Statistical Significance 0.8843 Supporting Reference Compounds 55 E-value 6884.36
Click to view 3D structure	Receptor-type tyrosine-protein phosphatase zeta	P23471	Humans	Predicted (SEA)	Prediction Confidence Score 0.119 Applicability Domain 0.149 Low confidence Statistical Significance 0.1171 Supporting Reference Compounds 2 E-value 911.614
Click to view 3D structure	Liver carboxylesterase B-1	Q63010	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.118 Applicability Domain 0.128 Low confidence Statistical Significance 0.0543 Supporting Reference Compounds 6 E-value 423.033
Click to view 3D structure	Liver carboxylesterase	Q29550	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.117 Applicability Domain 0.128 Low confidence Statistical Significance 0.6681 Supporting Reference Compounds 20 E-value 5200.95
Click to view 3D structure	Utrophin	E9Q6R7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.117 Applicability Domain 0.117 Low confidence Statistical Significance 0.7464 Supporting Reference Compounds 1 E-value 5810.9
Click to view 3D structure	Phosphoglycerate kinase	P00560	Saccharomyces cerevisiae S288c	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.116 Low confidence Statistical Significance 0.0128 Supporting Reference Compounds 1 E-value 99.4913
Click to view 3D structure	CG8425-PA [Drosophila melanogaster]	A1ZA98	Drosophila melanogaster	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.13 Low confidence Statistical Significance 0.0541 Supporting Reference Compounds 4 E-value 421.009
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.133 Low confidence Statistical Significance 0.996 Supporting Reference Compounds 141 E-value 7753.55
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.133 Low confidence Statistical Significance 0.9973 Supporting Reference Compounds 173 E-value 7764.29
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.133 Low confidence Statistical Significance 0.9951 Supporting Reference Compounds 129 E-value 7746.93
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.19 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 472 E-value 7779.24
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.116 Applicability Domain 0.19 Low confidence Statistical Significance 0.999 Supporting Reference Compounds 407 E-value 7777.29
Click to view 3D structure	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.115 Applicability Domain 0.133 Low confidence Statistical Significance 0.9972 Supporting Reference Compounds 167 E-value 7762.89
Click to view 3D structure	Voltage-gated potassium channel KCNC1	P25122	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.113 Low confidence Statistical Significance 0.2379 Supporting Reference Compounds 1 E-value 1852.11
Click to view 3D structure	Juvenile hormone esterase	Q9GPG0	Manduca sexta	Predicted (SEA)	Prediction Confidence Score 0.113 Applicability Domain 0.119 Low confidence Statistical Significance 0.0582 Supporting Reference Compounds 2 E-value 452.849
Click to view 3D structure	Cocaine esterase	O00748	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.119 Low confidence Statistical Significance 0.9475 Supporting Reference Compounds 40 E-value 7375.98
Click to view 3D structure	Fatty-acid amide hydrolase 1	O00519	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.119 Low confidence Statistical Significance 0.9964 Supporting Reference Compounds 106 E-value 7756.9
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.116 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 1498 E-value 7782.82
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.19 Low confidence Statistical Significance 0.9993 Supporting Reference Compounds 400 E-value 7779.55
Click to view 3D structure	Acetylcholinesterase	P22303	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.135 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 406 E-value 7780.41
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.19 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 258 E-value 7774.41
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.133 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 174 E-value 7776.44
Click to view 3D structure	Nuclear receptor ROR-gamma	P51449	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.129 Low confidence Statistical Significance 0.9956 Supporting Reference Compounds 102 E-value 7750.9
Click to view 3D structure	Cathepsin F	Q9UBX1	Humans	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.133 Low confidence Statistical Significance 0.9012 Supporting Reference Compounds 15 E-value 7015.46
Click to view 3D structure	Acylcarnitine hydrolase	Q91WG0	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.109 Low confidence Statistical Significance 0.0869 Supporting Reference Compounds 2 E-value 676.51