Phthiocol
PubChem CID: 10221
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| Compound Synonyms | Phthiocol, 2-Hydroxy-3-methyl-1,4-naphthoquinone, 483-55-6, Phthiokol, 2-Methyl-3-hydroxy-1,4-naphthoquinone, 3-Hydroxy-2-methyl-1,4-naphthoquinone, 4-hydroxy-3-methylnaphthalene-1,2-dione, 2-Hydroxy-3-methylnaphthalene-1,4-dione, 1,4-Naphthoquinone, 2-hydroxy-3-methyl-, 1,4-Naphthalenedione, 2-hydroxy-3-methyl-, EINECS 207-594-2, NSC 11897, BRN 1868473, 2-hydroxy-3-methyl-1,4-dihydronaphthalene-1,4-dione, PHTHIOCOL [MI], NSC-11897, Q 1212, 8R72C50E69, 2-Hydroxy-3-methylnaphthoquinone, DTXSID80876664, 2-HYDROXY-3-METHYL-1,4-NAPHTHALENEDIONE, 4-08-00-02375 (Beilstein Handbook Reference), NSC11897, 3-HYDROXY-2-METHYL-1,4-NAPHTHAQUINONE, 3-METHYL-2-HYDROXY-1,4-NAPHTHOQUINONE, 3-METHYL-2-HYDROXY-1,4-NAPHTHALENEDIONE, 1,4-Naphthalenedione, 2-hydroxy-3-methyl- (9CI), UNII-8R72C50E69, NCIMech_000021, 1, 2-hydroxy-3-methyl-, MLS001049113, SCHEMBL112795, CHEMBL158364, CHEBI:217584, CHEBI:220650, DTXCID801014759, WLN: L66 BV EVJ CQ D1, 2-Hydroxy-3-methylnaphthoquinone #, CCG-35375, AKOS006271750, NCI60_000454, PD011800, SMR000386945, 2-hydroxy-3-methyl-naphthalene-1,4-dione, CS-0148695, NS00041808, F82844, EN300-1273208, 1,4-Naphthalenedione, 2-hydroxy-3-methyl-(9CI), SR-01000631229-1, Q27270921, Z1198147653, 207-594-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=O)C=Ccc6cccc6))))))O))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 327.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxy-3-methylnaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H8O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | BGVCGTNXEKDVCB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0909090909090909 |
| Logs | -3.583 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.265 |
| Synonyms | phthiocol |
| Esol Class | Soluble |
| Functional Groups | CC1=C(O)ccC(=O)C1=O |
| Compound Name | Phthiocol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.18 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.079871257142857 |
| Inchi | InChI=1S/C11H8O3/c1-6-9(12)7-4-2-3-5-8(7)11(14)10(6)13/h2-5,12H,1H3 |
| Smiles | CC1=C(C2=CC=CC=C2C(=O)C1=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Asplenium Yoshinagae (Plant) Rel Props:Reference:ISBN:9770972795006 - 2. Outgoing r'ship
FOUND_INto/from Tabebuia Avellanedae (Plant) Rel Props:Source_db:cmaup_ingredients