Aristolochic acid II

C₁₆H₉NO₆CAS 475-80-9311.25 g/mol

Open in Covalent MOL file

Acetal Carboxylic acid Ether Nitro

Properties

Molecular formula: C₁₆H₉NO₆
Molar mass: 311.25 g/mol
Exact mass: 311.0430 Da
Melting point: 269–271 °C (decomposes)
logP: 3.33Crippen estimate
Polar surface area: 98.9 Å²
H-bond donors / acceptors: 1 / 5
Rotatable bonds: 2

Hazards

Danger

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled33.3% of notifiers
H301 Toxic if swallowed100% of notifiers
H311 Toxic in contact with skin100% of notifiers
H331 Toxic if inhaled100% of notifiers
H341 Suspected of causing genetic defects100% of notifiers
H351 Suspected of causing cancer100% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P261, P262, P264, P270, P271, P280, P301+P316, P302+P352, P304+P340, P316, P318, P321, P330, P361+P364, P403+P233, P405, P501

Identifiers

CAS number

475-80-9

SMILES

O=C(O)c1cc2c(c3c1c([N+](=O)[O-])cc1ccccc13)OCO2

InChIKey

MEEXETVZNQYRSP-UHFFFAOYSA-N

InChI

InChI=1S/C16H9NO6/c18-16(19)10-6-12-15(23-7-22-12)14-9-4-2-1-3-8(9)5-11(13(10)14)17(20)21/h1-6H,7H2,(H,18,19)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

4 names

Phenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid, 6-nitro-
6-Nitrophenanthro[3,4-d]-1,3-dioxole-5-carboxylic acid
3,4-(Methylenedioxy)-10-nitrophenanthrene-1-carboxylic acid
Aristolochic acid B

Work with Aristolochic acid II

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Aristolochic acid C4849-90-577 % similar Aristolochic acid313-67-772 % similar 4-(Benzyloxy)-5-methoxy-2-nitrobenzoic acid60547-92-445 % similar 2-Nitrobenzoic acid552-16-945 % similar 4,5-Dimethoxy-2-nitrobenzoic acid4998-07-643 % similar 1,3-Benzodioxole-4-carboxylic acid5768-39-842 % similar 3-Nitrophthalic acid603-11-240 % similar 2,5-Dinitrobenzoic acid610-28-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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