1,3-bis(hydroxymethyl)-5-nitrobenzimidazole-2-thione (CED0316342)

Record Information
Version1.0
Creation Date2026-09-01 17:35:46 UTC
Update Date2026-09-01 17:35:46 UTC
SynCED IDCED0316342
Secondary Accession Numbers
  • CHEM362322
Identification
Common Name1,3-bis(hydroxymethyl)-5-nitrobenzimidazole-2-thione
ClassSmall Molecule
Description
1,3-bis(hydroxymethyl)-5-nitrobenzimidazole-2-thione is a chemical compound with the formula C9H9N3O4S. It has an average molecular weight of 255.25 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9N3O4S
Average Molecular MassNot Available
Monoisotopic Mass255.031 g/mol
CAS Registry Number112094-12-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC2=C(C=C1[N+](=O)[O-])N(C(=S)N2CO)CO
InChI IdentifierInChI=1S/C9H9N3O4S/c13-4-10-7-2-1-6(12(15)16)3-8(7)11(5-14)9(10)17/h1-3,13-14H,4-5H2
InChI KeySSAVODRNAVPFAK-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
1452.0 Log mg/kg [820:2600]RatLD50oralpredictedNot AvailableNot 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
Exposure Sources
Source IDSourceSectorReference
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Endolysin structureClick to view 3D structureEndolysinP00720Enterobacteria phage T4Predicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.361
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.333
Statistical Significance
0.0456
Supporting Reference Compounds
472
E-value
354.759
Proto-oncogene tyrosine-protein kinase Src structureClick to view 3D structureProto-oncogene tyrosine-protein kinase SrcP12931HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.353
Statistical Significance
0.1274
Supporting Reference Compounds
1158
E-value
992.11
Click to view 3D structureNitric oxide synthase 3P70313Mus musculusPredicted (SEA)
Prediction Confidence Score
0.296
Applicability Domain
0.296 Low confidence
Statistical Significance
6.70e-04
Supporting Reference Compounds
1
E-value
5.2159
Caspase-3 structureClick to view 3D structureCaspase-3P42574HumansPredicted (SEA)
Prediction Confidence Score
0.293
Applicability Domain
0.341
Statistical Significance
0.0146
Supporting Reference Compounds
125
E-value
113.893
Click to view 3D structurePutative nitroreductaseQ4A0P1Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)Predicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.349
Statistical Significance
2.00e-04
Supporting Reference Compounds
2
E-value
1.55698
Click to view 3D structureATP-dependent molecular chaperone HSP82C4YTQ8Candida albicans (strain WO-1) (Yeast)Predicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.34
Statistical Significance
0.0169
Supporting Reference Compounds
205
E-value
131.254
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.333
Statistical Significance
0.0607
Supporting Reference Compounds
407
E-value
472.934
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.311
Statistical Significance
0.032
Supporting Reference Compounds
201
E-value
249.118
High affinity nerve growth factor receptor structureClick to view 3D structureHigh affinity nerve growth factor receptorP04629HumansPredicted (SEA)
Prediction Confidence Score
0.278
Applicability Domain
0.328
Statistical Significance
0.1816
Supporting Reference Compounds
869
E-value
1413.59
Arylsulfatase structureClick to view 3D structureArylsulfataseP51691Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)Predicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.277 Low confidence
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.0008
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.288 Low confidence
Statistical Significance
0.0527
Supporting Reference Compounds
425
E-value
410.032
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.328
Statistical Significance
0.2079
Supporting Reference Compounds
961
E-value
1618.33
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.328
Statistical Significance
0.1975
Supporting Reference Compounds
967
E-value
1537.68
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.328
Statistical Significance
0.1769
Supporting Reference Compounds
807
E-value
1377.46
Receptor tyrosine-protein kinase erbB-2 structureClick to view 3D structureReceptor tyrosine-protein kinase erbB-2P04626HumansPredicted (SEA)
Prediction Confidence Score
0.274
Applicability Domain
0.328
Statistical Significance
0.1579
Supporting Reference Compounds
674
E-value
1229.63
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.328
Statistical Significance
0.2244
Supporting Reference Compounds
1022
E-value
1746.63
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.328
Statistical Significance
0.2224
Supporting Reference Compounds
1017
E-value
1731.6
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.328
Statistical Significance
0.1804
Supporting Reference Compounds
742
E-value
1404.71
Death-associated protein kinase 3 structureClick to view 3D structureDeath-associated protein kinase 3O43293HumansPredicted (SEA)
Prediction Confidence Score
0.271
Applicability Domain
0.328
Statistical Significance
0.1598
Supporting Reference Compounds
599
E-value
1244.11
Cyclin-dependent kinase 5 structureClick to view 3D structureCyclin-dependent kinase 5Q00535HumansPredicted (SEA)
Prediction Confidence Score
0.269
Applicability Domain
0.328
Statistical Significance
0.1958
Supporting Reference Compounds
779
E-value
1524.68
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.328
Statistical Significance
0.2362
Supporting Reference Compounds
996
E-value
1838.8
Focal adhesion kinase 1 structureClick to view 3D structureFocal adhesion kinase 1Q05397HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.328
Statistical Significance
0.1807
Supporting Reference Compounds
615
E-value
1407.05
Mitogen-activated protein kinase 8 structureClick to view 3D structureMitogen-activated protein kinase 8P45983HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.328
Statistical Significance
0.2199
Supporting Reference Compounds
782
E-value
1712.22
Serine/threonine-protein kinase PAK 4 structureClick to view 3D structureSerine/threonine-protein kinase PAK 4O96013HumansPredicted (SEA)
Prediction Confidence Score
0.267
Applicability Domain
0.328
Statistical Significance
0.1979
Supporting Reference Compounds
728
E-value
1540.87
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available