API & reference standards

Danazol

Danazol is listed in the API and reference-standard collection under CAS 17230-88-5. Its represented structure has formula C22H27NO2 and a calculated molecular weight of 337.46 g/mol.

2D chemical structure

Chemical identity

Catalog name: Danazol
Common name: Danazol
Chemical name: Not available
CAS: 17230-88-5
SMILES: C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C
InChI: InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1
InChIKey: POZRVZJJTULAOH-LHZXLZLDSA-N
Associated API: Danazol

Record ID: A42e251175568

Computed properties

C22H27NO2 Molecular formula

337.463 g/molMolecular weight

337.2042 DaMonoisotopic exact mass

46.26 Å²Topological polar surface area

4.221 Calculated LogP (Wildman–Crippen)

96.3528 cm³/molMolar refractivity (Wildman–Crippen)

3 countHydrogen-bond acceptors

1 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	337.463	54.97
Calculated LogP (Wildman–Crippen)	4.221	81.29
Topological polar surface area	46.26	27.70
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C22H27NO2	dimensionless
Molecular weight	337.463	g/mol
Monoisotopic exact mass	337.2042	Da
Topological polar surface area	46.26	Å²
Calculated LogP (Wildman–Crippen)	4.221	dimensionless
Molar refractivity (Wildman–Crippen)	96.3528	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	0	count
Heavy atoms	25	count
Heteroatoms	3	count
Rings	5	count
Aromatic rings	1	count
Aliphatic rings	4	count
Saturated rings	3	count
Aromatic heterocycles	1	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	0	count
Aliphatic carbocycles	4	count
Fraction of sp³ carbon atoms	0.6818	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	6	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	149.4112	Å²
Valence electrons	132	count
Radical electrons	0	count
Bertz complexity	801.1944	index
Balaban J	1.532	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 Danazol

PDE, HBEL and impurity assessment for Danazol

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

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

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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