Lignin
PubChem CID: 175586
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| Compound Synonyms | LIGNIN, 94113-57-2, Disodium 4-(acetylamino)-5-hydroxy-6-(phenylazo)naphthalene-1,7-disulphonate, Lignins, EINECS 302-591-3, CHEBI:6457, DTXSID8093811, EINECS 232-682-2, NS00063733, disodium, 4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate, disodium 4-acetamido-5-hydroxy-6-(2-phenyldiazen-1-yl)naphthalene-1,7-disulfonate, 232-682-2 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 863.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | disodium, 4-acetamido-5-hydroxy-6-phenyldiazenylnaphthalene-1,7-disulfonate |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Is Pains | True |
| Molecular Formula | C18H13N3Na2O8S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RLLNZXVKBYGKIP-UHFFFAOYSA-L |
| Fcsp3 | 0.0555555555555555 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Lignin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.994 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 508.994 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 509.4 |
| Covalent Unit Count | 3.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11, , /h2-9,23H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29), , /q, 2*+1/p-2 |
| Smiles | CC(=O)NC1=C2C(=C(C=C1)S(=O)(=O)[O-])C=C(C(=C2O)N=NC3=CC=CC=C3)S(=O)(=O)[O-].[Na+].[Na+] |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Daucus Carota (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lycopersicon Esculentum (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Solanum Lycopersicum (Plant) Rel Props:Source_db:cmaup_ingredients