API & reference standards

Tyloxapol

Tyloxapol is listed in the API and reference-standard collection under CAS 25301-02-4. Its represented structure has formula C17H28O3 and a calculated molecular weight of 280.41 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tyloxapol
Common name: Tyloxapol
Chemical name: Not available
CAS: 25301-02-4
SMILES: C1CO1.C=O.CC(C)(C)CC(C)(C)c1ccc(O)cc1
InChI: InChI=1S/C14H22O.C2H4O.CH2O/c1-13(2,3)10-14(4,5)11-6-8-12(15)9-7-11;1-2-3-1;1-2/h6-9,15H,10H2,1-5H3;1-2H2;1H2
InChIKey: MDYZKJNTKZIUSK-UHFFFAOYSA-N
Associated API: Tyloxapol

Record ID: Ae14da170d3ac

Computed properties

C17H28O3 Molecular formula

280.408 g/molMolecular weight

280.2038 DaMonoisotopic exact mass

49.83 Å²Topological polar surface area

3.9377 Calculated LogP (Wildman–Crippen)

83.1448 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. The SMILES contains 3 disconnected components. Calculations retain all represented components.

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	280.408	38.29
Calculated LogP (Wildman–Crippen)	3.9377	77.63
Topological polar surface area	49.83	31.40
Hydrogen-bond acceptors	3	33.13
Hydrogen-bond donors	1	38.08
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C17H28O3	dimensionless
Molecular weight	280.408	g/mol
Monoisotopic exact mass	280.2038	Da
Topological polar surface area	49.83	Å²
Calculated LogP (Wildman–Crippen)	3.9377	dimensionless
Molar refractivity (Wildman–Crippen)	83.1448	cm³/mol
Hydrogen-bond acceptors	3	count
Hydrogen-bond donors	1	count
Rotatable bonds (strict)	2	count
Heavy atoms	20	count
Heteroatoms	3	count
Rings	2	count
Aromatic rings	1	count
Aliphatic rings	1	count
Saturated rings	1	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	1	count
Saturated heterocycles	1	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.5882	fraction
Formal charge	0	e
Disconnected components	3	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	122.5209	Å²
Valence electrons	114	count
Radical electrons	0	count
Bertz complexity	369.4619	index
Balaban J	0	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 Tyloxapol

PDE, HBEL and impurity assessment for Tyloxapol

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

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

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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