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CHEBI:87634 - Evans blue free acid
| Formula | C34H28N6O14S4 |
| Net Charge | 0 |
| Average Mass | 872.894 |
| Monoisotopic Mass | 872.05463 |
| SMILES | Cc1cc(-c2ccc(N=Nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c4c3O)c(C)c2)ccc1N=Nc1ccc2c(S(=O)(=O)O)cc(S(=O)(=O)O)c(N)c2c1O |
| InChI | InChI=1S/C34H28N6O14S4/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54) |
| InChIKey | COXVTLYNGOIATD-UHFFFAOYSA-N |
| Roles Classification |
|---|
| Chemical Role: | Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid). |
| Biological Roles: | teratogenic agent A role played by a chemical compound in biological systems with adverse consequences in embryo developments, leading to birth defects, embryo death or altered development, growth retardation and functional defect. sodium channel blocker An agent that inhibits sodium influx through cell membranes. |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Evans blue free acid (CHEBI:87634) has role sodium channel blocker (CHEBI:38633) |
| Evans blue free acid (CHEBI:87634) has role teratogenic agent (CHEBI:50905) |
| Evans blue free acid (CHEBI:87634) is a aminonaphthalene (CHEBI:38034) |
| Evans blue free acid (CHEBI:87634) is a azobenzenes (CHEBI:22682) |
| Evans blue free acid (CHEBI:87634) is a biphenyls (CHEBI:22888) |
| Evans blue free acid (CHEBI:87634) is a bis(azo) compound (CHEBI:48960) |
| Evans blue free acid (CHEBI:87634) is a naphthalenesulfonic acid (CHEBI:36336) |
| Evans blue free acid (CHEBI:87634) is a naphthols (CHEBI:25392) |
| Evans blue free acid (CHEBI:87634) is a primary arylamine (CHEBI:50471) |
| Evans blue free acid (CHEBI:87634) is conjugate acid of Evans blue(4−) (CHEBI:87636) |
| Incoming Relation(s) |
| Evans blue(4−) (CHEBI:87636) is conjugate base of Evans blue free acid (CHEBI:87634) |
| IUPAC Name |
|---|
| 6,6'-{(3,3'-dimethyl[1,1'-biphenyl]-4,4'-diyl)bis[diazene-2,1-diyl]}bis(4-amino-5-hydroxynaphthalene-1,3-disulfonic acid) |
| Synonyms | Source |
|---|---|
| Evans blue acid | ChEBI |
| Evans blue free acid form | ChEBI |
| NSC 8680 | ChEBI |
| Registry Numbers | Sources |
|---|---|
| Reaxys:1838846 | Reaxys |
| CAS:6968-33-8 | ChemIDplus |