(2R)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one (CED0124131)

Record Information

Version

1.0

Creation Date

2026-04-06 09:54:34 UTC

Update Date

2026-08-28 01:33:42 UTC

SynCED ID

CED0124131

Secondary Accession Numbers

CHEM122212

Identification

Common Name

(2R)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one

Class

Small Molecule

Description

(2R)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one is an organic compound with the chemical formula C13H18ClNO2 and an average molecular weight of 255.74 g/mol. (2R)-2-(tert-butylamino)-1-(3-chloro-5-hydroxyphenyl)propan-1-one belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This compound is found in or released from 13 recorded sources across several sectors. In electrical and electronic equipment, it is associated with cell phones, capacitors, wires and cables, batteries, and printed circuit boards, among one other source. Within textiles, leather and furnishings, it is found in carpets, rugs, and synthetic textiles. It is also present in food packaging from the food, food processing and cookware sector, as well as in medical devices from the healthcare, pharmaceuticals and veterinary products sector. Additionally, it is found in lubricants used in both energy, oil and gas, and industrial manufacturing and chemical processing, along with one other sector. Recorded exposure routes for this compound include inhalation, oral, and touch.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₁₈ClNO₂

Average Molecular Mass

Not Available

Monoisotopic Mass

255.103 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C[C@H](C(=O)C1=CC(=CC(=C1)Cl)O)NC(C)(C)C

InChI Identifier

InChI=1S/C13H18ClNO2/c1-8(15-13(2,3)4)12(17)9-5-10(14)7-11(16)6-9/h5-8,15-16H,1-4H3/t8-/m1/s1

InChI Key

MKUMNNVIQOBJFK-MRVPVSSYSA-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

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	Not Available	Not Available	View Spectrum
MS	MS Spectrum	Not Available	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
889.0 Log mg/kg [500:1600]	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	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.641 Statistical Significance 0.0318 Supporting Reference Compounds 506 E-value 247.483
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.641 Statistical Significance 0.0642 Supporting Reference Compounds 825 E-value 499.948
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.641 Statistical Significance 0.0295 Supporting Reference Compounds 203 E-value 229.422
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.281 Applicability Domain 0.641 Statistical Significance 0.0794 Supporting Reference Compounds 593 E-value 618.356
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.641 Statistical Significance 0.0621 Supporting Reference Compounds 451 E-value 483.132
Click to view 3D structure	Neuronal acetylcholine receptor subunit alpha-7	P36544	Humans	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.641 Statistical Significance 0.0188 Supporting Reference Compounds 77 E-value 146.357
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.283 Low confidence Statistical Significance 0.3734 Supporting Reference Compounds 1498 E-value 2906.89
Click to view 3D structure	Peptidyl-prolyl cis-trans isomerase A	P10111	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.26 Low confidence Statistical Significance 0.009 Supporting Reference Compounds 1 E-value 70.0643
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.246 Applicability Domain 0.293 Low confidence Statistical Significance 0.505 Supporting Reference Compounds 1130 E-value 3931.31
Click to view 3D structure	Glutamine synthetase, chloroplastic	P25462	Zea mays	Predicted (SEA)	Prediction Confidence Score 0.244 Applicability Domain 0.244 Low confidence Statistical Significance 4.50e-04 Supporting Reference Compounds 1 E-value 3.50322
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.297 Low confidence Statistical Significance 0.2522 Supporting Reference Compounds 472 E-value 1963.36
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.297 Low confidence Statistical Significance 0.1872 Supporting Reference Compounds 332 E-value 1457.57
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.297 Low confidence Statistical Significance 0.213 Supporting Reference Compounds 407 E-value 1658.34
Click to view 3D structure	Voltage-dependent T-type calcium channel subunit alpha-1H	O95180	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.293 Low confidence Statistical Significance 0.0924 Supporting Reference Compounds 90 E-value 719.171
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.297 Low confidence Statistical Significance 0.2178 Supporting Reference Compounds 372 E-value 1695.56
Click to view 3D structure	Protein Gpr81	G3V906	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.472 Statistical Significance 3.50e-04 Supporting Reference Compounds 3 E-value 2.72472
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.288 Low confidence Statistical Significance 0.1972 Supporting Reference Compounds 192 E-value 1535.11
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.231 Applicability Domain 0.289 Low confidence Statistical Significance 0.2061 Supporting Reference Compounds 258 E-value 1604.86
Click to view 3D structure	N-acetyllactosaminide beta-1,3-N-acetylglucosaminyltransferase 2	Q9NY97	Humans	Predicted (SEA)	Prediction Confidence Score 0.229 Applicability Domain 0.229 Low confidence Statistical Significance 0.0062 Supporting Reference Compounds 1 E-value 48.2665
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.283 Low confidence Statistical Significance 0.1604 Supporting Reference Compounds 205 E-value 1248.94
Click to view 3D structure	Transmembrane protease serine 4	Q9NRS4	Humans	Predicted (SEA)	Prediction Confidence Score 0.228 Applicability Domain 0.228 Low confidence Statistical Significance 0.0175 Supporting Reference Compounds 1 E-value 136.625
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.297 Low confidence Statistical Significance 0.1813 Supporting Reference Compounds 242 E-value 1411.56
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.262 Low confidence Statistical Significance 0.7994 Supporting Reference Compounds 1538 E-value 6223.19
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.283 Low confidence Statistical Significance 0.3065 Supporting Reference Compounds 425 E-value 2385.92
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.226 Applicability Domain 0.297 Low confidence Statistical Significance 0.1439 Supporting Reference Compounds 172 E-value 1120.41