(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid (CED0154628)

Record Information

Version

1.0

Creation Date

2026-04-06 09:57:43 UTC

Update Date

2026-05-21 12:39:46 UTC

SynCED ID

CED0154628

Secondary Accession Numbers

CHEM122276

Identification

Common Name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid

Class

Small Molecule

Description

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-(8-hydroxybenzo[a]pyren-7-yl)oxyoxane-2-carboxylic acid is a compound identified in 13 recorded sources across multiple sectors. Within the electrical and electronic equipment sector, it is found in capacitors, cell phones, batteries, printed circuit boards, wires and cables, and one additional source. It is also present in lubricants associated with both industrial manufacturing and chemical processing, as well as the energy, oil and gas sectors. Additional sources include food packaging from the food, food processing and cookware sector, and medical devices from the healthcare, pharmaceuticals and veterinary products sector. The compound is further recorded in textiles, leather and furnishings, specifically within carpets, rugs, and synthetic textiles, as well as one other sector. Recorded exposure routes for this compound include touch, oral, and inhalation.

Contaminant Type

PFAS

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

Not Available

Average Molecular Mass

Not Available

Monoisotopic Mass

Not Available

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C26H20O8/c27-17-9-8-14-15-7-6-12-3-1-2-11-4-5-13(19(15)18(11)12)10-16(14)23(17)33-26-22(30)20(28)21(29)24(34-26)25(31)32/h1-10,20-22,24,26-30H,(H,31,32)/t20-,21-,22+,24-,26?/m0/s1

InChI Key

QOTFDLQHFBVWMK-QKBZUBFZSA-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
4297.0 Log mg/kg [2400:7600]	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	ATP-binding cassette sub-family C member 3	O88563	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 0.363 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Multidrug resistance associated protein	Q96QA9	Homo sapiens	Predicted (SEA)	Prediction Confidence Score 0.363 Applicability Domain 0.363 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Lysine-specific histone demethylase 1A	O60341	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.4 Statistical Significance 0.0176 Supporting Reference Compounds 85 E-value 136.859
Click to view 3D structure	ATP-binding cassette sub-family C member 2	Q63120	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.4 Statistical Significance 3.00e-05 Supporting Reference Compounds 12 E-value 0.233548
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.295 Low confidence Statistical Significance 0.0358 Supporting Reference Compounds 242 E-value 278.934
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.295 Low confidence Statistical Significance 0.0546 Supporting Reference Compounds 332 E-value 425.212
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.295 Low confidence Statistical Significance 0.0654 Supporting Reference Compounds 407 E-value 509.29
Click to view 3D structure	Endopolygalactyuronase	P79074	Chondrostereum purpureum	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 5.00e-05 Supporting Reference Compounds 1 E-value 0.389246
Click to view 3D structure	Intestinal-type alkaline phosphatase	P09923	Humans	Predicted (SEA)	Prediction Confidence Score 0.27 Applicability Domain 0.443 Statistical Significance 0.0023 Supporting Reference Compounds 37 E-value 17.8275
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.295 Low confidence Statistical Significance 0.1011 Supporting Reference Compounds 472 E-value 786.9
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.295 Low confidence Statistical Significance 0.0306 Supporting Reference Compounds 193 E-value 238.53
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.303 Statistical Significance 0.0157 Supporting Reference Compounds 84 E-value 121.99
Click to view 3D structure	Trans-cinnamate 4-monooxygenase	Q04468	Helianthus tuberosus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.263 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.8451
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P07943	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.303 Statistical Significance 0.0106 Supporting Reference Compounds 70 E-value 82.4423
Click to view 3D structure	Intestinal-type alkaline phosphatase	P24822	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.261 Applicability Domain 0.443 Statistical Significance 0.0049 Supporting Reference Compounds 58 E-value 37.9126
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.443 Statistical Significance 0.0099 Supporting Reference Compounds 78 E-value 76.8372
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.251 Applicability Domain 0.4 Statistical Significance 0.0583 Supporting Reference Compounds 215 E-value 454.095
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.248 Applicability Domain 0.271 Low confidence Statistical Significance 0.143 Supporting Reference Compounds 372 E-value 1113.17
Click to view 3D structure	Niemann-Pick C1-like 1 protein	A0MJA4	Canis lupus familiaris	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.247 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Niemann-Pick C1-like 1 protein	A0MJA5	Macaca mulatta	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.247 Low confidence Statistical Significance 1.20e-04 Supporting Reference Compounds 1 E-value 0.934191
Click to view 3D structure	Alpha-L-iduronidase	P35475	Humans	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.247 Low confidence Statistical Significance 7.50e-04 Supporting Reference Compounds 1 E-value 5.83869
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.443 Statistical Significance 0.026 Supporting Reference Compounds 108 E-value 202.642
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.321 Statistical Significance 0.4693 Supporting Reference Compounds 793 E-value 3653.39
Click to view 3D structure	Arginase	O96394	Leishmania amazonensis	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.303 Statistical Significance 0.0017 Supporting Reference Compounds 10 E-value 13.4679
Click to view 3D structure	NPC1-like intracellular cholesterol transporter 1	Q6T3U4	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.233 Low confidence Statistical Significance 1.80e-04 Supporting Reference Compounds 1 E-value 1.40129