ORANGE I
General Information
| Synonyms: | CI ACID ORANGE 20, EXT D AND C ORANGE No. 3, NAPHTHOL ORANGE |
| Chemical Names: | SODIUM SALT OF p-[(4-HYDROXY-1-NAPHTHYL)AZO]BENZENE SULFONIC ACID |
| CAS number: | 523-44-4 |
| Functional Class: |
Food Additives COLOUR |
From apps.who.int
Evaluations
| Evaluation year: | 1977 |
| ADI: | NO ADI ALLOCATED |
| Meeting: | 28 |
| Specs Code: | W |
| Report: | TRS 617-JECFA 21/20 |
| Tox Monograph: | FAS 12-JECFA 21/77 |
| Specification: | WITHDRAWN (1984) |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73013064 |
| IUPAC Name | sodium;4-[2-(4-oxonaphthalen-1-ylidene)hydrazinyl]benzenesulfonate |
| InChI | InChI=1S/C16H12N2O4S.Na/c19-16-10-9-15(13-3-1-2-4-14(13)16)18-17-11-5-7-12(8-6-11)23(20,21)22;/h1-10,17H,(H,20,21,22);/q;+1/p-1 |
| InChI Key | HMWJVUNISIEXFR-UHFFFAOYSA-M |
| Canonical SMILES | C1=CC=C2C(=O)C=CC(=NNC3=CC=C(C=C3)S(=O)(=O)[O-])C2=C1.[Na+] |
| Molecular Formula | C16H11N2NaO4S |
| Wikipedia | FD&C Orange Number 1 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 350.324 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 3 |
| Complexity | 619.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c B 7 O C B A A A A A A A A A A A A A A A A A A A A A A A A w Y I A A A A A A A A C B Q A A A H g Q Y A A A A D A y B 2 A A w w Y B i A A K o A 6 R y Q H D S B E A k A g A Y i B k w Z N g I I L K A l Z G A I Q B g m A A I y Y c Y i I C O g A Q A A A A Q A A A A C A A A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 107.0 |
| Monoisotopic Mass | 350.034 |
| Exact Mass | 350.034 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Naphthalenes |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Naphthalenes |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Naphthalene - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Phenylhydrazine - Aryl ketone - Monocyclic benzene moiety - Organic sulfonic acid or derivatives - Sulfonyl - Organosulfonic acid - Organosulfonic acid or derivatives - Ketone - Hydrazone - Organic alkali metal salt - Organic nitrogen compound - Organic zwitterion - Organic salt - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic sodium salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings. |
From ClassyFire