Hydroxyisooctylbenzenedisulphonic acid (CED0000114)

Record Information
Version1.0
Creation Date2026-04-06 12:45:52 UTC
Update Date2026-08-28 09:25:25 UTC
Accession NumberCHEM124846
Identification
Common NameHydroxyisooctylbenzenedisulphonic acid
ClassSmall Molecule
Description
Hydroxyisooctylbenzenedisulphonic acid belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the formula C14H22O7S2 and an average molecular weight of 366.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H22O7S2
Average Molecular MassNot Available
Monoisotopic Mass366.081 g/mol
CAS Registry Number68310-32-7
IUPAC NameNot Available
Traditional NameNot Available
SMILESCC(C)CCCCCC1=C(C=CC(=C1S(=O)(=O)O)S(=O)(=O)O)O
InChI IdentifierInChI=1S/C14H22O7S2/c1-10(2)6-4-3-5-7-11-12(15)8-9-13(22(16,17)18)14(11)23(19,20)21/h8-10,15H,3-7H2,1-2H3,(H,16,17,18)(H,19,20,21)
InChI KeyPUPCNWZKEGTUHL-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 RolesNot Available
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
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
3600.0Log mg/kg[2000:6400]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
3-oxoacyl-[acyl-carrier-protein] synthase 1 structureClick to view 3D structure3-oxoacyl-[acyl-carrier-protein] synthase 1P9WQD9Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)Predicted (SEA)6.53933
Click to view 3D structurePH domain leucine-rich repeat-containing protein phosphatase 1O60346HumansPredicted (SEA)1.24559
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)46.6317
Polyunsaturated fatty acid 5-lipoxygenase structureClick to view 3D structurePolyunsaturated fatty acid 5-lipoxygenaseP09917HumansPredicted (SEA)823.411
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)5339.44
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)4321.64
Click to view 3D structureReverse transcriptaseQ06347Human immunodeficiency virus 2Predicted (SEA)10.2761
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P16050HumansPredicted (SEA)137.248
Beta-2 adrenergic receptor structureClick to view 3D structureBeta-2 adrenergic receptorP07550HumansPredicted (SEA)1588.51
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)114.283
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)2883.77
Cytochrome P450 3A4 structureClick to view 3D structureCytochrome P450 3A4P08684HumansPredicted (SEA)6063.13
Click to view 3D structureHydrolase, alpha/beta hydrolase fold familyO69638Mycobacterium tuberculosisPredicted (SEA)46.8652
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)3167.61
Beta-1 adrenergic receptor structureClick to view 3D structureBeta-1 adrenergic receptorP08588HumansPredicted (SEA)1335.19
RAC-alpha serine/threonine-protein kinase structureClick to view 3D structureRAC-alpha serine/threonine-protein kinaseP31749HumansPredicted (SEA)4583.06
Beta-3 adrenergic receptor structureClick to view 3D structureBeta-3 adrenergic receptorP13945HumansPredicted (SEA)1092.77
Insulin-like growth factor 1 receptor structureClick to view 3D structureInsulin-like growth factor 1 receptorP08069HumansPredicted (SEA)4496.57
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)1371.94
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)3056.83
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)1198.64
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)3317.31
Tyrosine-protein kinase Lck structureClick to view 3D structureTyrosine-protein kinase LckP06239HumansPredicted (SEA)5620.48
Click to view 3D structureBeta-ketoacyl-ACP-synthase IIIO77078Plasmodium falciparumPredicted (SEA)64.6149
Click to view 3D structureBeta-xylosidaseP36906Thermoanaerobacterium saccharolyticumPredicted (SEA)30.984
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available