Tiron
PubChem CID: 9001
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| Compound Synonyms | TIRON, 149-45-1, Tiferron, Disodium 4,5-dihydroxybenzene-1,3-disulfonate, Sodium catechol sulfate, Disodium pyrocatechol-3,5-disulfonate, sodium catechol disulfonate, 1,2-Dihydroxybenzene-3,5-disulfonic acid disodium salt, 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt, Sodium 4,5-dihydroxybenzene-1,3-disulfonate, 3,5-Disulfocatechol disodium salt, Sodium pyrocatechol-3,5-disulfonate, EINECS 205-741-5, Sodium 1,2-dihydroxy-3,5-benzenedisulfonate, NSC 12861, Sodium 1,2-dihydroxybenzenedisulfonate, DTXSID7043950, Dihydroxy benzene disulfonate disodium salt, Disodium 4,5-dihydroxy-m-benzenedisulfonate, Disodium 1,2-dihydroxybenzene-3,5-disulfonate, Disodium 4,5-dihydroxy-1,3-benzenedisulfonate, Disodium 4,5-dihydroxybenzene-1,3-disulphonate, TIRON [MI], 4X87R5T106, 4,5-Dihydroxy-m-benzenedisulfonic acid disodium salt, CHEBI:9607, Catechol-3,5-disulfonic Acid Disodium Salt, DTXCID5023950, NSC-12861, 4,5-Dihydroxy-1,3-benzenedisulfonic acid disodium salt, m-Benzenedisulfonic acid, 4,5-dihydroxy-, disodium salt, SODIUM PYROCATECHOL-2,4-DISULFONATE, disodium-1,2-dihydroxybenzene-3,5-disulfonate, 1,3-Benzenedisulfonic acid, 4,5-dihydroxy-, sodium salt (1:2), SDD, Pyrocatechol-3,5-disulfonic acid disodium salt, UNII-4X87R5T106, tiron (chemical), Tiron, p.a. 99%, SCHEMBL22220, CHEMBL110526, 3,5Disulfocatechol disodium salt, Sodium pyrocatechol2,4disulfonate, Sodium pyrocatechol3,5disulfonate, Disodium pyrocatechol3,5disulfonate, Tox21_302148, MFCD00007473, Sodium 1,2dihydroxybenzenedisulfonate, AKOS002248727, AKOS015913779, Catechol-3,5-disulfonicAcidDisodiumSalt, Disodium 4,5dihydroxymbenzenedisulfonate, NCGC00255944-01, Sodium 1,2dihydroxy3,5benzenedisulfonate, Sodium 4,5dihydroxybenzene1,3disulfonate, CAS-149-45-1, DA-68207, Disodium 1,2dihydroxybenzene3,5disulfonate, Disodium 4,5dihydroxy1,3benzenedisulfonate, Disodium 4,5dihydroxybenzene1,3disulfonate, Disodium 4,5dihydroxybenzene1,3disulphonate, D0567, NS00079474, 4,5Dihydroxymbenzenedisulfonic acid disodium salt, 1,2Dihydroxybenzene3,5Disulfonic Acid Disodium Salt, mBenzenedisulfonic acid, 4,5dihydroxy, disodium salt, Q2436330, 1,3Benzenedisulfonic acid, 4,5dihydroxy, disodium salt, 4,5Dihydroxy1,3benzenedisulfonic acid sodium salt (1:2), 1,3Benzenedisulfonic acid, 4,5dihydroxy, sodium salt (1:2), 681-731-8 |
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| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 172.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | Occcccc6O))S=O)=O)[O-]))))S=O)=O)[O-].[Na+].[Na+] |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzenesulfonic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 413.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | disodium, 4,5-dihydroxybenzene-1,3-disulfonate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C6H4Na2O8S2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | ISWQCIVKKSOKNN-UHFFFAOYSA-L |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | chymopapain, tiron |
| Esol Class | Very soluble |
| Functional Groups | [Na+], cO, cS(=O)(=O)[O-] |
| Compound Name | Tiron |
| Exact Mass | 313.914 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 313.914 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 314.2 |
| Gi Absorption | False |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C6H6O8S2.2Na/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14, , /h1-2,7-8H,(H,9,10,11)(H,12,13,14), , /q, 2*+1/p-2 |
| Smiles | C1=C(C=C(C(=C1O)O)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+] |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | False |
- 1. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/3214554