1,4,5-Naphthalenetriol
PubChem CID: 3083585
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| Compound Synonyms | Naphthalene-1,4,5-triol, 481-40-3, 1,4,5-Naphthalenetriol, 1,4,5-Trihydroxynaphthalene, UNII-41I30K2F5W, 41I30K2F5W, EINECS 207-568-0, DTXSID3032759, DTXCID1012759, 4,5-DIHYDROXY-.ALPHA.-NAPHTHOL, a-Hydrojuglone, alpha-Hydrojuglone, NCGC00091508-01, SCHEMBL2407577, CHEMBL1331245, CHEBI:173810, NHEVNUARLCWEED-UHFFFAOYSA-N, Tox21_201120, 4,5-DIHYDROXY-ALPHA-NAPHTHOL, NCGC00091508-02, NCGC00258672-01, CAS-481-40-3, NS00031767, Q27258440 |
|---|---|
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 13.0 |
| Description | Occurs in green shells of unripe walnuts (Juglans species). 1,4,5-Naphthalenetriol is found in nuts. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 183.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10636, P46063, Q99714, P37840, P16473, Q9NUW8, P25779, P10828, P16050, P15428, P29466, P05067, O15296, P10275, P19838, P35869, Q16236, P10145, P51449, P27695, P04792, P05412 |
| Iupac Name | naphthalene-1,4,5-triol |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Target Id | NPT51, NPT47, NPT149, NPT920, NPT210, NPT50, NPT46, NPT792, NPT151, NPT277, NPT78 |
| Xlogp | 2.0 |
| Superclass | Benzenoids |
| Subclass | Naphthols and derivatives |
| Molecular Formula | C10H8O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHEVNUARLCWEED-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -2.805 |
| Rotatable Bond Count | 0.0 |
| State | Solid |
| Logd | 2.302 |
| Synonyms | 1,4,5-Trihydroxynaphthalene, a-Hydrojuglone, Alpha-hydrojuglone, naphthalene-1,4,5-triol, alpha-Hydrojuglone |
| Compound Name | 1,4,5-Naphthalenetriol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 176.047 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 176.047 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 176.17 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Esol | -2.8496909692307693 |
| Inchi | InChI=1S/C10H8O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,11-13H |
| Smiles | C1=CC2=C(C=CC(=C2C(=C1)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Naphthols and derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all