| Canonical Smiles | C1=CC(=C(C=C1Br)OCCOC2=C(C=CC(=C2)Br)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
|---|---|
| IUPAC Name | 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-bromophenoxy]ethoxy]-4-bromo-N-(carboxymethyl)anilino]acetic acid |
| InChIKey | KCTRRYZOCJDOTC-UHFFFAOYSA-N |
| INCHI | 1S/C22H22Br2N2O10/c23-13-1-3-15(25(9-19(27)28)10-20(29)30)17(7-13)35-5-6-36-18-8-14(24)2-4-16(18)26(11-21(31)32)12-22(33)34/h1-4,7-8H,5-6,9-12H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34) |
| Isomeric SMILES | C1=CC(=C(C=C1Br)OCCOC2=C(C=CC(=C2)Br)N(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O |
| Molecular Weight | 786.59 |
| Reaxy-Rn | 10221954 |
| Reaxys-RN_link_address | https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10221954&ln= |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Tetracarboxylic acids and derivatives |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetracarboxylic acids and derivatives |
| Alternative Parents | Alpha amino acids Aminophenyl ethers Phenoxy compounds Dialkylarylamines Aniline and substituted anilines Bromobenzenes Alkyl aryl ethers Aryl bromides Amino acids Carboxylic acids Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Tetracarboxylic acid or derivatives - Alpha-amino acid - Alpha-amino acid or derivatives - Aminophenyl ether - Phenoxy compound - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Monocyclic benzene moiety - Benzenoid - Tertiary amine - Amino acid or derivatives - Amino acid - Carboxylic acid - Ether - Organonitrogen compound - Carbonyl group - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organobromide - Organooxygen compound - Hydrocarbon derivative - Amine - Organohalogen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
| External Descriptors | polyamino carboxylic acid |
| Sensitivity | Moisture sensitive |
|---|---|
| Molecular Weight | 634.200 g/mol |
| XLogP3 | 3.600 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 15 |
| Exact Mass | 633.962 Da |
| Monoisotopic Mass | 631.964 Da |
| Topological Polar Surface Area | 174.000 Ų |
| Heavy Atom Count | 36 |
| Formal Charge | 0 |
| Complexity | 679.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
