Altox

Database / API & reference standards

API & reference standards

Arsanilic Acid

Arsanilic Acid is listed in the API and reference-standard collection. Its represented structure has formula C6H8AsNO3 and a calculated molecular weight of 217.06 g/mol.

2D chemical structure

N H 2 A s O H O O H

Chemical identity

Catalog name
Arsanilic Acid
Common name
Arsanilic Acid
Chemical name
(4-aminophenyl)arsonic acid
CAS
Not available
SMILES
Nc1ccc([As](=O)(O)O)cc1
InChI
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
InChIKey
XKNKHVGWJDPIRJ-UHFFFAOYSA-N

Record ID: A1e5d4d0d349d

Computed properties

C6H8AsNO3 Molecular formula
217.056 g/molMolecular weight
216.972 DaMonoisotopic exact mass
83.55 ŲTopological polar surface area
-1.1702 Calculated LogP (Wildman–Crippen)
41.3665 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
3 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 1 2 3 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

As C H N O 0 2 4 6 8 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 weight217.05621.63
Calculated LogP (Wildman–Crippen)-1.17026.75
Topological polar surface area83.5560.52
Hydrogen-bond acceptors215.92
Hydrogen-bond donors381.39
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC6H8AsNO3dimensionless
Molecular weight217.056g/mol
Monoisotopic exact mass216.972Da
Topological polar surface area83.55Ų
Calculated LogP (Wildman–Crippen)-1.1702dimensionless
Molar refractivity (Wildman–Crippen)41.3665cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors3count
Rotatable bonds (strict)1count
Heavy atoms11count
Heteroatoms5count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area66.6561Ų
Valence electrons60count
Radical electrons0count
Bertz complexity289.2006index
Balaban J3.0945index

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 Arsanilic Acid

PDE, HBEL and impurity assessment for Arsanilic Acid

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

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

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 Arsanilic Acid

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