Cefrotil (CED0164041)

Record Information
Version1.0
Creation Date2026-03-31 20:36:38 UTC
Update Date2026-05-20 19:26:43 UTC
Accession NumberCHEM057784
Identification
Common NameCefrotil
ClassSmall Molecule
Description
Cefrotil is an organic compound with the chemical formula C20H22N4O4S1. It is categorized as an organoheterocyclic compound. Cefrotil belongs to the beta lactams, a subclass of lactams within the organic compounds. This substance is found in or released from healthcare, pharmaceuticals, and veterinary products used as antibiotics. Recorded routes of exposure for this compound include inhalation and oral administration.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC20H22N4O4S1
Average Molecular MassNot Available
Monoisotopic Mass414.136 g/mol
CAS Registry Number52231-20-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C20H22N4O4S/c1-11-10-29-19-15(18(26)24(19)16(11)20(27)28)23-14(25)9-12-3-5-13(6-4-12)17-21-7-2-8-22-17/h3-6,15,19H,2,7-10H2,1H3,(H,21,22)(H,23,25)(H,27,28)/t15-,19-/m1/s1
InChI KeyQFTZCQVZVRVDTD-DNVCBOLYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cephalosporins. Cephalosporins are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]Oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassLactams
Sub ClassBeta lactams
Direct ParentCephalosporins
Alternative Parents
Substituents
  • Cephalosporin
  • N-acyl-alpha amino acid or derivatives
  • Alpha-amino acid or derivatives
  • Phenylacetamide
  • Meta-thiazine
  • Monocyclic benzene moiety
  • Imidolactam
  • Hydropyrimidine
  • 1,4,5,6-tetrahydropyrimidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Azetidine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Amidine
  • Carboxylic acid amidine
  • Carboxylic acid derivative
  • Carboxylic acid
  • Azacycle
  • Dialkylthioether
  • Organic 1,3-dipolar compound
  • Monocarboxylic acid or derivatives
  • Propargyl-type 1,3-dipolar organic compound
  • Thioether
  • Hemithioaminal
  • Carboximidamide
  • Organic oxide
  • Carbonyl group
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
2322.0Log mg/kg[1300:4100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
306AntibioticsHealthcare, pharmaceuticals & veterinary productsNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSolute carrier family 22 member 6Q4U2R8HumansPredicted (SEA)4.9045
Click to view 3D structureOrganic anion transporter 3Q8TCC7HumansPredicted (SEA)3.50322
Speckle-type POZ protein structureClick to view 3D structureSpeckle-type POZ proteinO43791HumansPredicted (SEA)1.71268
Click to view 3D structureB1 bradykinin receptorQ61125Mus musculusPredicted (SEA)1.86838
Click to view 3D structureStreptokinase AP10520Streptococcus pyogenes serotype M1Predicted (SEA)664.91
Solute carrier family 22 member 11 structureClick to view 3D structureSolute carrier family 22 member 11Q9NSA0HumansPredicted (SEA)1.08989
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 structureClick to view 3D structureCarboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1Q9GZU7HumansPredicted (SEA)669.27
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)1025.12
Monoglyceride lipase structureClick to view 3D structureMonoglyceride lipaseQ99685HumansPredicted (SEA)720.495
B1 bradykinin receptor structureClick to view 3D structureB1 bradykinin receptorP46663HumansPredicted (SEA)128.607
Nischarin structureClick to view 3D structureNischarinQ9Y2I1HumansPredicted (SEA)83.6879
Envelope glycoprotein structureClick to view 3D structureEnvelope glycoproteinP35253Lake Victoria marburgvirus (strain Musoke-80) (MARV) (Marburg virus (strainKenya/Musoke/1980))Predicted (SEA)218.445
Click to view 3D structureGrowth hormone secretagogue receptor type 1Q95254Sus scrofaPredicted (SEA)105.953
Transient receptor potential cation channel subfamily V member 1 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 1Q8NER1HumansPredicted (SEA)2088.46
cGMP-specific 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-specific 3',5'-cyclic phosphodiesteraseO76074HumansPredicted (SEA)2673.97
DNA (cytosine-5)-methyltransferase 1 structureClick to view 3D structureDNA (cytosine-5)-methyltransferase 1P26358HumansPredicted (SEA)1741.49
Tyrosine-protein phosphatase non-receptor type 11 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 11Q06124HumansPredicted (SEA)1656.79
5-hydroxytryptamine receptor 1D structureClick to view 3D structure5-hydroxytryptamine receptor 1DP28221HumansPredicted (SEA)4291.44
cGMP-specific 3',5'-cyclic phosphodiesterase structureClick to view 3D structurecGMP-specific 3',5'-cyclic phosphodiesteraseQ28156Bos taurusPredicted (SEA)282.437
Kappa-type opioid receptor structureClick to view 3D structureKappa-type opioid receptorP41145HumansPredicted (SEA)5345.52
Dual specificity protein phosphatase 3 structureClick to view 3D structureDual specificity protein phosphatase 3P51452HumansPredicted (SEA)2137.51
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)7049.87
Delta-type opioid receptor structureClick to view 3D structureDelta-type opioid receptorP41143HumansPredicted (SEA)4555.5
Click to view 3D structureKappa-type opioid receptorP41144Cavia porcellusPredicted (SEA)2222.91
Click to view 3D structureBeta-lactamaseB2ZTR6Acinetobacter baumanniiPredicted (SEA)1.86838
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID68692
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References