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Database / Pharmaceutical impurity

Pharmaceutical impurity

Mitomycin A

Mitomycin A is listed in the pharmaceutical impurity collection under CAS 4055-39-4. Its represented structure has formula C16H19N3O6 and a calculated molecular weight of 349.34 g/mol.

2D chemical structure

O O O O N H 2 O O N H N H H ( S ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
Mitomycin A
Common name
Mitomycin A
Chemical name
Not available
CAS
4055-39-4
SMILES
COC1=C(C)C(=O)C2=C(C1=O)[C@@H](COC(N)=O)[C@@]1(OC)[C@H]3N[C@H]3CN21
InChI
InChI=1S/C16H19N3O6/c1-6-11(20)10-9(12(21)13(6)23-2)7(5-25-15(17)22)16(24-3)14-8(18-14)4-19(10)16/h7-8,14,18H,4-5H2,1-3H3,(H2,17,22)/t7-,8+,14+,16-/m1/s1
InChIKey
HYFMSAFINFJTFH-NGSRAFSJSA-N
Associated API
Mitomycin

Record ID: A8462aa59e0e9

Computed properties

C16H19N3O6 Molecular formula
349.343 g/molMolecular weight
349.1274 DaMonoisotopic exact mass
130.1 ŲTopological polar surface area
-0.9635 Calculated LogP (Wildman–Crippen)
82.9321 cm³/molMolar refractivity (Wildman–Crippen)
8 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

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H N O 0 4 8 12 16 Number of atoms

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
DescriptorValuePercentile
Molecular weight349.34357.82
Calculated LogP (Wildman–Crippen)-0.96357.77
Topological polar surface area130.184.87
Hydrogen-bond acceptors887.87
Hydrogen-bond donors264.87
Rotatable bonds (strict)449.39

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC16H19N3O6dimensionless
Molecular weight349.343g/mol
Monoisotopic exact mass349.1274Da
Topological polar surface area130.1Ų
Calculated LogP (Wildman–Crippen)-0.9635dimensionless
Molar refractivity (Wildman–Crippen)82.9321cm³/mol
Hydrogen-bond acceptors8count
Hydrogen-bond donors2count
Rotatable bonds (strict)4count
Heavy atoms25count
Heteroatoms9count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles3count
Saturated heterocycles2count
Aromatic carbocycles0count
Aliphatic carbocycles1count
Fraction of sp³ carbon atoms0.5625fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters4count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area143.2856Ų
Valence electrons134count
Radical electrons0count
Bertz complexity771.8317index
Balaban J1.8436index

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 Mitomycin A

Qualification and safety assessment of Mitomycin A

Explore toxicological qualification of Mitomycin A and ICH M7 mutagenic impurity assessment of Mitomycin A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Mitomycin A and acceptable intake and limit justification for Mitomycin A. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

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.

Discuss an assessment for Mitomycin A

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