API & reference standards

Cefacetrile

Cefacetrile is listed in the API and reference-standard collection under CAS 10206-21-0. Its represented structure has formula C13H13N3O6S and a calculated molecular weight of 339.33 g/mol.

2D chemical structure

Chemical identity

Catalog name: Cefacetrile
Common name: Cefacetrile
Chemical name: (6R,7R)-3-(acetyloxymethyl)-7-[(2-cyanoacetyl)amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CAS: 10206-21-0
SMILES: CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1
InChI: InChI=1S/C13H13N3O6S/c1-6(17)22-4-7-5-23-12-9(15-8(18)2-3-14)11(19)16(12)10(7)13(20)21/h9,12H,2,4-5H2,1H3,(H,15,18)(H,20,21)/t9-,12-/m1/s1
InChIKey: RRYMAQUWDLIUPV-BXKDBHETSA-N
Associated API: Cefacetrile

Record ID: A50d16e64d83d

Computed properties

C13H13N3O6S Molecular formula

339.329 g/molMolecular weight

339.0525 DaMonoisotopic exact mass

136.8 Å²Topological polar surface area

-0.7982 Calculated LogP (Wildman–Crippen)

76.5475 cm³/molMolar refractivity (Wildman–Crippen)

7 countHydrogen-bond acceptors

2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Structural feature counts

Element composition

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference

Descriptor	Value	Percentile
Molecular weight	339.329	55.32
Calculated LogP (Wildman–Crippen)	-0.7982	8.64
Topological polar surface area	136.8	86.42
Hydrogen-bond acceptors	7	83.12
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	5	60.59

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C13H13N3O6S	dimensionless
Molecular weight	339.329	g/mol
Monoisotopic exact mass	339.0525	Da
Topological polar surface area	136.8	Å²
Calculated LogP (Wildman–Crippen)	-0.7982	dimensionless
Molar refractivity (Wildman–Crippen)	76.5475	cm³/mol
Hydrogen-bond acceptors	7	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	5	count
Heavy atoms	23	count
Heteroatoms	10	count
Rings	2	count
Aromatic rings	0	count
Aliphatic rings	2	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	2	count
Saturated heterocycles	1	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.4615	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	2	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	134.7965	Å²
Valence electrons	122	count
Radical electrons	0	count
Bertz complexity	652.5855	index
Balaban J	2.1636	index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Cefacetrile

PDE, HBEL and impurity assessment for Cefacetrile

For a substance-specific assessment, request a PDE report for Cefacetrile or explore HBEL derivation for Cefacetrile. These services address exposure limits using toxicological evidence and the intended use of the substance.

For pharmaceutical development, explore prediction of degradation products of Cefacetrile and qualification of impurities related to Cefacetrile.

Related Altox services and technical resources

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

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