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Database / Pharmaceutical impurity

Pharmaceutical impurity

DACA

DACA is listed in the pharmaceutical impurity collection under CAS 89459-25-6. Its represented structure has formula C18H26O6 and a calculated molecular weight of 338.40 g/mol.

2D chemical structure

O H O O O O O

Chemical identity

Catalog name
DACA
Common name
DACA
Chemical name
Not available
CAS
89459-25-6
SMILES
O=C(O)CC1CCC2(CC1)OOC1(OO2)C2CC3CC(C2)CC1C3
InChI
InChI=1S/C18H26O6/c19-16(20)10-11-1-3-17(4-2-11)21-23-18(24-22-17)14-6-12-5-13(8-14)9-15(18)7-12/h11-15H,1-10H2,(H,19,20)
InChIKey
KXOXRSVQUACCHR-UHFFFAOYSA-N

Record ID: A10067e43be4a

Computed properties

C18H26O6 Molecular formula
338.4 g/molMolecular weight
338.1729 DaMonoisotopic exact mass
74.22 ŲTopological polar surface area
3.41 Calculated LogP (Wildman–Crippen)
81.0578 cm³/molMolar refractivity (Wildman–Crippen)
5 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

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

Structural feature counts

0 2 4 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 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 weight338.455.16
Calculated LogP (Wildman–Crippen)3.4169.33
Topological polar surface area74.2253.04
Hydrogen-bond acceptors565.12
Hydrogen-bond donors138.08
Rotatable bonds (strict)224.16

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC18H26O6dimensionless
Molecular weight338.4g/mol
Monoisotopic exact mass338.1729Da
Topological polar surface area74.22Ų
Calculated LogP (Wildman–Crippen)3.41dimensionless
Molar refractivity (Wildman–Crippen)81.0578cm³/mol
Hydrogen-bond acceptors5count
Hydrogen-bond donors1count
Rotatable bonds (strict)2count
Heavy atoms24count
Heteroatoms6count
Rings6count
Aromatic rings0count
Aliphatic rings6count
Saturated rings6count
Aromatic heterocycles0count
Aliphatic heterocycles1count
Saturated heterocycles1count
Aromatic carbocycles0count
Aliphatic carbocycles5count
Fraction of sp³ carbon atoms0.9444fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms2count
Bridgehead atoms4count
Labute approximate surface area141.1826Ų
Valence electrons134count
Radical electrons0count
Bertz complexity483.602index
Balaban J1.2448index

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 DACA

Qualification and safety assessment of DACA

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

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

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.

Discuss an assessment for DACA

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