API & reference standards

Tolcapone

Tolcapone is listed in the API and reference-standard collection under CAS 134308-13-7. Its represented structure has formula C14H11NO5 and a calculated molecular weight of 273.24 g/mol.

2D chemical structure

Chemical identity

Catalog name: Tolcapone
Common name: Tolcapone
Chemical name: (3,4-dihydroxy-5-nitrophenyl)-(4-methylphenyl)methanone
CAS: 134308-13-7
SMILES: Cc1ccc(C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)cc1
InChI: InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3
InChIKey: MIQPIUSUKVNLNT-UHFFFAOYSA-N
Associated API: Tolcapone

Record ID: A07e45c79c77e

Computed properties

C14H11NO5 Molecular formula

273.244 g/molMolecular weight

273.0637 DaMonoisotopic exact mass

100.67 Å²Topological polar surface area

2.5454 Calculated LogP (Wildman–Crippen)

71.0375 cm³/molMolar refractivity (Wildman–Crippen)

5 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

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	273.244	36.15
Calculated LogP (Wildman–Crippen)	2.5454	53.04
Topological polar surface area	100.67	72.54
Hydrogen-bond acceptors	5	65.12
Hydrogen-bond donors	2	64.87
Rotatable bonds (strict)	3	37.08

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C14H11NO5	dimensionless
Molecular weight	273.244	g/mol
Monoisotopic exact mass	273.0637	Da
Topological polar surface area	100.67	Å²
Calculated LogP (Wildman–Crippen)	2.5454	dimensionless
Molar refractivity (Wildman–Crippen)	71.0375	cm³/mol
Hydrogen-bond acceptors	5	count
Hydrogen-bond donors	2	count
Rotatable bonds (strict)	3	count
Heavy atoms	20	count
Heteroatoms	6	count
Rings	2	count
Aromatic rings	2	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	2	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.0714	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	113.6213	Å²
Valence electrons	102	count
Radical electrons	0	count
Bertz complexity	691.4556	index
Balaban J	2.4987	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 Tolcapone

PDE, HBEL and impurity assessment for Tolcapone

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

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

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 Tolcapone

Explore Altox services and software through the Altox Pharma-Hub.