Pharmaceutical impurity

DRAQ5

DRAQ5 is listed in the pharmaceutical impurity collection under CAS 254098-36-7. Its represented structure has formula C20H24N4O4 and a calculated molecular weight of 384.44 g/mol.

2D chemical structure

Chemical identity

Catalog name: DRAQ5
Common name: DRAQ5
Chemical name: 1,5-dihydroxy-4,8-bis[2-(methylamino)ethylamino]anthracene-9,10-dione
CAS: 254098-36-7
SMILES: CNCCNc1ccc(O)c2c1C(=O)c1c(O)ccc(NCCNC)c1C2=O
InChI: InChI=1S/C20H24N4O4/c1-21-7-9-23-11-3-5-13(25)17-15(11)19(27)18-14(26)6-4-12(16(18)20(17)28)24-10-8-22-2/h3-6,21-26H,7-10H2,1-2H3
InChIKey: ROZRZRSHNGDJJJ-UHFFFAOYSA-N

Record ID: Aaf8ad8ec8a69

Computed properties

C20H24N4O4 Molecular formula

384.436 g/molMolecular weight

384.1798 DaMonoisotopic exact mass

122.72 Å²Topological polar surface area

1.1358 Calculated LogP (Wildman–Crippen)

107.9114 cm³/molMolar refractivity (Wildman–Crippen)

8 countHydrogen-bond acceptors

6 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	384.436	65.78
Calculated LogP (Wildman–Crippen)	1.1358	27.42
Topological polar surface area	122.72	82.64
Hydrogen-bond acceptors	8	87.87
Hydrogen-bond donors	6	96.36
Rotatable bonds (strict)	8	82.26

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C20H24N4O4	dimensionless
Molecular weight	384.436	g/mol
Monoisotopic exact mass	384.1798	Da
Topological polar surface area	122.72	Å²
Calculated LogP (Wildman–Crippen)	1.1358	dimensionless
Molar refractivity (Wildman–Crippen)	107.9114	cm³/mol
Hydrogen-bond acceptors	8	count
Hydrogen-bond donors	6	count
Rotatable bonds (strict)	8	count
Heavy atoms	28	count
Heteroatoms	8	count
Rings	3	count
Aromatic rings	2	count
Aliphatic rings	1	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	1	count
Fraction of sp³ carbon atoms	0.3	fraction
Formal charge	0	e
Disconnected components	1	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	162.5132	Å²
Valence electrons	148	count
Radical electrons	0	count
Bertz complexity	851.4071	index
Balaban J	2.1208	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 DRAQ5

Qualification and safety assessment of DRAQ5

Explore toxicological qualification of DRAQ5 and ICH M7 mutagenic impurity assessment of DRAQ5 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for DRAQ5 and acceptable intake and limit justification for DRAQ5. 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 DRAQ5

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