Mono(2-ethyl-5-oxohexyl)phthalate (CED0008103)

Record Information
Version1.0
Creation Date2026-04-05 16:33:19 UTC
Update Date2026-08-19 16:44:00 UTC
SynCED IDCED0008103
Secondary Accession Numbers
  • CHEM104583
Identification
Common NameMono(2-ethyl-5-oxohexyl)phthalate
ClassSmall Molecule
Description
Mono(2-ethyl-5-oxohexyl)phthalate (C16H20O5) is a chemical compound with an average molecular weight of 292.33 g/mol. Mono(2-ethyl-5-oxohexyl)phthalate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. Biologically, this compound functions as a metabolite (PMC9119869 ), a biomarker (PMC5820024 ), and an endocrine disruptor (PMC11441913 ). Regarding health effects, mono(2-ethyl-5-oxohexyl)phthalate is associated with weight gain (PMC6417117 ), an increase in anxiety (PMC7493743 ), and a decrease in asthma (PMC7708520 ). Additionally, levels of this compound are increased in the urine of individuals with obesity (PMC13107740 ).
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC16H20O5
Average Molecular Mass292.331 g/mol
Monoisotopic Mass292.131 g/mol
CAS Registry Number40321-98-0
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(CCC(C)=O)COC(=O)C1=CC=CC=C1C(O)=O
InChI IdentifierInChI=1/C16H20O5/c1-3-12(9-8-11(2)17)10-21-16(20)14-7-5-4-6-13(14)15(18)19/h4-7,12H,3,8-10H2,1-2H3,(H,18,19)
InChI KeyHCWNFKHKKHNSSL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological Roles
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0005-7910000000-af53d459793375ed98d5Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-00dl-9271000000-87ee8d29dd11a2490d47Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0006-0290000000-631438533aed2a462f47Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-06fv-3970000000-16c78b44ee2264bd7ed5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0axr-8900000000-63180ae264e91f89f29cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-0490000000-435081065c35fc2df1b4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056s-3960000000-90a58c088519fb396abbNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0aor-9700000000-f7baeb01360dba9454c3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-056v-0390000000-bb040cd2d4db334eac18Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052b-0930000000-4d8ff857f5c913ecec49Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05g1-3900000000-58a0f1466d182d682f1dNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fdp-4940000000-abf03287938e19a25fafNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00fr-6930000000-5004426e41dde9671cd3Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9200000000-3fb0ca039f8904e6a48eNot AvailableView Spectrum
Toxicity Profile
Toxicity ValuesNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionDescriptionReference
type 2 diabetes mellitusElevated in Urine InincreaseNot AvailablePMC4338209
type 2 diabetes mellitusAssociated With?Not AvailableNot AvailablePMC3687513
gestational diabetesAssociated With?inverseA disorder, occurring in pregnant women, characterized by hyperglycemia.PMC8821329
gestational diabetesAssociated With?Not AvailableA disorder, occurring in pregnant women, characterized by hyperglycemia.PMC8821329
asthmaAssociated With?decreaseA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC7708520
asthmaAssociated With?Not AvailableA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC9654528 , PMC9654528
asthmaElevated in Urine InincreaseA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC9654528
asthmaAssociated With?positiveA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC9654528
asthmaAssociated With?increaseA bronchial disease that is characterized by chronic inflammation and narrowing of the airways, which is caused by a combination of environmental and genetic factors. The disease has symptom recurring periods of wheezing (a whistling sound while breathing), has symptom chest tightness, has symptom shortness of breath, has symptom mucus production and has symptom coughing. The symptoms appear due to a variety of triggers such as allergens, irritants, respiratory infections, weather changes, exercise, stress, reflux disease, medications, foods and emotional anxiety. (DO)PMC9654528
diabetes mellitusElevated in Urine InincreaseA glucose metabolism disease characterized by chronic hyperglycaemia with disturbances of carbohydrate, fat and protein metabolism resulting from defects in insulin secretion, insulin action, or both. (DO)PMC5240471 , PMC7533299
weight gainAssociated With?Not AvailableA finding characterized by an increase in overall body weight; for pediatrics, greater than the baseline growth curve. (NCI CTCAE)PMC6417117 , PMC6417117
weight gainAssociated With?increaseA finding characterized by an increase in overall body weight; for pediatrics, greater than the baseline growth curve. (NCI CTCAE)PMC6417117
liver cancerAssociated With?Not AvailableLiver cancer, also known as hepatic cancer and primary hepatic cancer, is cancer that starts in the liver. Cancer which has spread from elsewhere to the liver, known as liver metastasis, is more common than that which starts in the liver. Symptoms of liver cancer may include a lump or pain in the right side below the rib cage, swelling of the abdomen, yellowish skin, easy bruising, weight loss and weakness.("Adult Primary Liver Cancer Treatment (PDQ®)–Patient Version". NCI. 6 July 2016. Archived from the original on 2 October 2016. Retrieved 29 September 2016) The leading cause of liver cancer is cirrhosis due to hepatitis B, hepatitis C or alcohol.(PMID: 25530442) The most common types of liver cancer are hepatocellular carcinoma (HCC), which makes up 80% of cases, and cholangiocarcinoma.(World Cancer Report 2014. World Health Organization. 2014. pp. Chapter 5.6. ISBN 978-9283204299) Globally, as of 2010, liver cancer resulted in 754,000 deaths, up from 460,000 in 1990, making it the third leading cause of cancer death after lung and stomach.(PMID: 23245604) In 2012, it represented 7% of cancer diagnoses in men, the 5th most diagnosed cancer that year.(World Cancer Report 2014. International Agency for Research on Cancer, World Health Organization. 2014. ISBN 978-92-832-0432-9)PMC4919054
anxietyAssociated With?increaseA disorder characterized by apprehension of danger and dread accompanied by restlessness, tension, tachycardia, and dyspnea unattached to a clearly identifiable stimulus. (NCI CTCAE)PMC7493743
obesityElevated in Urine InincreaseA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC13107740
obesityAssociated With?Not AvailableA disorder characterized by having a high amount of body fat. (NCI CTCAE)PMC12157022 , PMC12157022
dermatitisAssociated With?Not AvailableNot AvailablePMC12250265 , PMC12250265
dermatitisAssociated With?positiveNot AvailablePMC6066334
miscarriageAssociated With?Not AvailableA natural death of an embryo or fetus before it is able to survive independently.PMC13120065 , PMC13120065
EndometriosisAssociated With?increaseEndometriosis is a condition that affects women in which cells similar to those in the endometrium, the layer of tissue that normally covers the inside of the uterus, grow outside the uterus (mainly in the ovaries and fallopian tubes). The main symptoms are pelvic pain and infertility, although 20-25% of women are asymptomatic. Pain during sexual intercourse is also common. Other symptoms include diarrhea or constipation, chronic fatigue, nausea and vomiting, headaches, low-grade fevers, heavy and/or irregular periods, and hypoglycemia. Endometriosis is a common condition. About 6–10% of women are affected. Endometriosis is most common in those in their thirties and forties; however, it can begin in girls as early as eight years old.PMC3700684 , PMC3700684
EndometriosisAssociated With?Not AvailableEndometriosis is a condition that affects women in which cells similar to those in the endometrium, the layer of tissue that normally covers the inside of the uterus, grow outside the uterus (mainly in the ovaries and fallopian tubes). The main symptoms are pelvic pain and infertility, although 20-25% of women are asymptomatic. Pain during sexual intercourse is also common. Other symptoms include diarrhea or constipation, chronic fatigue, nausea and vomiting, headaches, low-grade fevers, heavy and/or irregular periods, and hypoglycemia. Endometriosis is a common condition. About 6–10% of women are affected. Endometriosis is most common in those in their thirties and forties; however, it can begin in girls as early as eight years old.PMC3700684 , PMC8581146
EndometriosisElevated in Urine InincreaseEndometriosis is a condition that affects women in which cells similar to those in the endometrium, the layer of tissue that normally covers the inside of the uterus, grow outside the uterus (mainly in the ovaries and fallopian tubes). The main symptoms are pelvic pain and infertility, although 20-25% of women are asymptomatic. Pain during sexual intercourse is also common. Other symptoms include diarrhea or constipation, chronic fatigue, nausea and vomiting, headaches, low-grade fevers, heavy and/or irregular periods, and hypoglycemia. Endometriosis is a common condition. About 6–10% of women are affected. Endometriosis is most common in those in their thirties and forties; however, it can begin in girls as early as eight years old.PMC8581146
periodontitisAssociated With?increaseNot AvailablePMC11080183 , PMC11080183
periodontitisAssociated With?Not AvailableNot AvailablePMC11080183
pre-eclampsiaAssociated With?increaseNot AvailablePMC9039389
pre-eclampsiaAssociated With?Not AvailableNot AvailablePMC8821329
hepatic fibrosisAssociated With?Not AvailableNot AvailablePMC13180816
anxiety disorderAssociated With?increaseNot AvailablePMC7493743
Abdominal obesityAssociated With?increaseNot AvailablePMC11173790 , PMC7353272
Abdominal obesityAssociated With?Not AvailableNot AvailablePMC3687513 , PMC1892109
WheezingElevated in Urine InincreaseNot AvailablePMC9654528
WheezingAssociated With?increaseNot AvailablePMC12250265
Waist CircumferenceAssociated With?increaseNot AvailablePMC2713042 , PMC5240471
Waist CircumferenceAssociated With?inverseNot AvailablePMC5482500
Problem BehaviorAssociated With?increaseNot AvailablePMC7493743
Hot flashesAssociated With?increaseNot AvailablePMC8187273
metabolic dysfunction-associated steatotic liver diseaseAssociated With?Not AvailableNot AvailablePMC13180816
fetal growth restrictionAssociated With?Not AvailableNot AvailablePMC7073082
gallstonesAssociated With?increaseNot AvailablePMC11744960
Aggressive behaviorAssociated With?Not AvailableNot AvailablePMC6129008
Embryo LossElevated in Urine InincreaseNot AvailablePMC13120065
MenopauseAssociated With?decreaseNot AvailablePMC5824533
Hand StrengthAssociated With?Not AvailableNot AvailablePMC12162582
Exposure Sources
Source IDSourceSectorReference
CEDs01143DietFood, food processing & cookwarePMC6311426
CEDs01148MilkFood, food processing & cookwarePMC7534576
CEDs01153Breast MilkFood, food processing & cookwarePMC8122652
CEDs01826Glass BottlesPackagingPMC8096563
CEDs01886PlasticIndustrial manufacturing & chemical processingPMC9678903
CEDs03009Waste WaterWastewater, sanitation & biosolidsPMC11700037
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Nicotinate phosphoribosyltransferase structureClick to view 3D structureNicotinate phosphoribosyltransferaseQ6XQN6HumansPredicted (SEA)
Prediction Confidence Score
0.286
Applicability Domain
0.356
Statistical Significance
9.60e-04
Supporting Reference Compounds
12
E-value
7.47353
Click to view 3D structureLeukotriene B4 receptor 2Q9JJL9Mus musculusPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.274 Low confidence
Statistical Significance
0.002
Supporting Reference Compounds
1
E-value
15.6477
Click to view 3D structurePeptidyl-glycine alpha-amidating monooxygenaseP19021HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0104
Supporting Reference Compounds
1
E-value
81.3524
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.31
Statistical Significance
0.0625
Supporting Reference Compounds
332
E-value
486.48
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.31
Statistical Significance
0.093
Supporting Reference Compounds
472
E-value
724.231
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.356
Statistical Significance
0.0406
Supporting Reference Compounds
201
E-value
315.834
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.339
Statistical Significance
0.0653
Supporting Reference Compounds
425
E-value
508.278
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.31
Statistical Significance
0.0868
Supporting Reference Compounds
407
E-value
675.576
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.283 Low confidence
Statistical Significance
0.0196
Supporting Reference Compounds
57
E-value
152.273
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.265
Applicability Domain
0.356
Statistical Significance
0.0302
Supporting Reference Compounds
136
E-value
235.494
p-hydroxybenzoate hydroxylase structureClick to view 3D structurep-hydroxybenzoate hydroxylaseP00438Pseudomonas fluorescensPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.264 Low confidence
Statistical Significance
0.0085
Supporting Reference Compounds
1
E-value
66.0161
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.283 Low confidence
Statistical Significance
0.0187
Supporting Reference Compounds
40
E-value
145.812
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0962
Supporting Reference Compounds
372
E-value
748.676
Click to view 3D structureComplement factor DP32038Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0015
Supporting Reference Compounds
1
E-value
12.0666
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.278 Low confidence
Statistical Significance
0.1044
Supporting Reference Compounds
385
E-value
812.512
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0813
Supporting Reference Compounds
310
E-value
632.992
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.278 Low confidence
Statistical Significance
0.0823
Supporting Reference Compounds
297
E-value
640.621
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.31
Statistical Significance
0.0202
Supporting Reference Compounds
78
E-value
157.333
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.356
Statistical Significance
0.0335
Supporting Reference Compounds
106
E-value
260.717
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.2344
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.254
Applicability Domain
0.281 Low confidence
Statistical Significance
0.1933
Supporting Reference Compounds
562
E-value
1504.75
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.281 Low confidence
Statistical Significance
0.5238
Supporting Reference Compounds
1498
E-value
4077.74
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.271 Low confidence
Statistical Significance
0.1312
Supporting Reference Compounds
373
E-value
1021.46
Protein kinase C delta type structureClick to view 3D structureProtein kinase C delta typeQ05655HumansPredicted (SEA)
Prediction Confidence Score
0.252
Applicability Domain
0.274 Low confidence
Statistical Significance
0.2652
Supporting Reference Compounds
681
E-value
2064.64
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.251
Applicability Domain
0.259 Low confidence
Statistical Significance
0.0948
Supporting Reference Compounds
296
E-value
737.855
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available