Cefaloram (CED0036427)

Record Information

Version

1.0

Creation Date

2016-05-22 05:29:52 UTC

Update Date

2026-03-31 20:34:02 UTC

Accession Number

CHEM018738

Identification

Common Name

Cefaloram

Class

Small Molecule

Description

Cefaloram is an organic compound with the formula C18H18N2O6S and an average molecular weight of 390.41 g/mol. Cefaloram belongs to the beta lactams, a subclass of lactams within the organic compounds. It is further classified as an organoheterocyclic compound. This substance is found in or released from healthcare, pharmaceuticals, and veterinary products used as antibiotics. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Cefaloram, potassium salt	MeSH
Cefaloram, sodium salt	MeSH
Cephaloram	MeSH

Chemical Formula

C₁₈H₁₈N₂O₆S

Average Molecular Mass

390.410 g/mol

Monoisotopic Mass

390.089 g/mol

CAS Registry Number

859-07-4

IUPAC Name

(6R,7R)-3-[(acetyloxy)methyl]-7-[(1-hydroxy-2-phenylethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Traditional Name

(6R,7R)-3-[(acetyloxy)methyl]-7-[(1-hydroxy-2-phenylethylidene)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

SMILES

[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@@]2([H])N=C(O)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C18H18N2O6S/c1-10(21)26-8-12-9-27-17-14(16(23)20(17)15(12)18(24)25)19-13(22)7-11-5-3-2-4-6-11/h2-6,14,17H,7-9H2,1H3,(H,19,22)(H,24,25)/t14-,17-/m1/s1

InChI Key

GOFCPYKUMJBHBH-RHSMWYFYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cephalosporin 3'-esters. These are cephalosporins that are esterified at the 3'-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Lactams

Sub Class

Beta lactams

Direct Parent

Cephalosporin 3'-esters

Alternative Parents

Substituents

Cephalosporin 3'-ester
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Phenylacetamide
Meta-thiazine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Tertiary carboxylic acid amide
Azetidine
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Carboxylic acid
Dialkylthioether
Hemithioaminal
Thioether
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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

Property	Value	Source
Water Solubility	0.074 g/L	ALOGPS
logP	1.14	ALOGPS
logP	0.92	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.59	ChemAxon
pKa (Strongest Basic)	0.51	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	116.5 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.43 m³·mol⁻¹	ChemAxon
Polarizability	38.02 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01dl-4496000000-e7b132c9ead76e0935c1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06di-5491000000-ab4f3057b0b1df13c995	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9220000000-ad020fffc6207c67e65e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-1925000000-1024ba3ef91211d67017	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0596-6962000000-1d01fb61922a09c5807e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9210000000-d42fe0471f637742f0ec	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
7710.0	Log mg/kg	[4300:14000]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

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	Solute carrier family 22 member 6	Q4U2R8	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Organic anion transporter 3	Q8TCC7	Humans	Predicted (SEA)	1.24559
Click to view 3D structure	Solute carrier family 22 member 11	Q9NSA0	Humans	Predicted (SEA)	0.389246
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	39.5474
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	9.9647
Click to view 3D structure	Speckle-type POZ protein	O43791	Humans	Predicted (SEA)	0.467095
Click to view 3D structure	Beta-lactamase	B2ZTR6	Acinetobacter baumannii	Predicted (SEA)	0.389246
Click to view 3D structure	ADC-11	D6NSM8	Acinetobacter baumannii	Predicted (SEA)	0.389246
Click to view 3D structure	DNA (cytosine-5)-methyltransferase 1	P26358	Humans	Predicted (SEA)	46.1646
Click to view 3D structure	Solute carrier family 12 member 5	Q63633	Rattus norvegicus	Predicted (SEA)	23.4326
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 11	Q06124	Humans	Predicted (SEA)	338.878
Click to view 3D structure	Sodium/iodide cotransporter	Q63008	Rattus norvegicus	Predicted (SEA)	78.5499
Click to view 3D structure	Prolyl endopeptidase	P27028	Elizabethkingia meningoseptica	Predicted (SEA)	107.043
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	578.731
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	752.023
Click to view 3D structure	Prolyl endopeptidase	Q9XTA2	Bos taurus	Predicted (SEA)	105.797
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P08483	Rattus norvegicus	Predicted (SEA)	193.3
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	2787.7
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	2090.25
Click to view 3D structure	Peptidyl-glycine alpha-amidating monooxygenase	P19021	Humans	Predicted (SEA)	229.811
Click to view 3D structure	Neprilysin	P07861	Rattus norvegicus	Predicted (SEA)	437.123
Click to view 3D structure	Thymidine kinase 2	D3ZGQ2	Rattus norvegicus	Predicted (SEA)	25.0674
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	839.448
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	985.571
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	2893.42