1,4-Naphthoquinone
PubChem CID: 8530
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| Compound Synonyms | 1,4-NAPHTHOQUINONE, 130-15-4, naphthalene-1,4-dione, 1,4-Naphthalenedione, NAPHTHOQUINONE, p-Naphthoquinone, alpha-Naphthoquinone, 1,4-Naphthylquinone, a-naphthoquinone, USAF CY-10, 1,4-Naftochinon, 1,4-Dihydro-1,4-diketonaphthalene, RCRA waste number U166, 1,4-dihydronaphthalene-1,4-dione, 1,4-Naftochinon [Czech], 1,4-Naphthaquinone, NSC 9583, .alpha.-Naphthoquinone, CCRIS 5424, Naphthoquinone, 1,4-, HSDB 2037, UNII-RBF5ZU7R7K, Naphthoquinone 1, RBF5ZU7R7K, EINECS 204-977-6, DTXSID5040704, CHEBI:27418, AI3-24292, 1,4-naphthalene-dione, NSC-9583, MFCD00001676, CHEMBL55934, NQ-1, DTXCID3020704, NSC9583, 1,4-NAPHTHOQUINONE [MI], 1,4-NAPHTHOQUINONE [HSDB], 1,4 naphthoquinone, 1,4-naphtho-quinone, RCRA waste no. U166, napthoquinone, pNaphthoquinone, naphthalene-1, Naphthoquinone #, 1,4Naftochinon, 1,4naphtaquinone, alphaNaphthoquinone, 1,4-naphtoquinone, 1,4Naphthylquinone, 1,4naphthalenedione, 1,4-diketonaphthalene, Dithianon metabolite NQ, Spectrum2_000481, Spectrum3_000754, Spectrum4_001245, 1,4-naphtho-quinone, 3, WLN: L66 BV EVJ, SCHEMBL42139, 1,4-Naphthoquinone, 97%, BSPBio_002368, KBioGR_001770, MLS000069814, SPBio_000341, 1,4Dihydro1,4diketonaphthalene, BDBM24776, CHEBI:25481, KBio3_001588, 1,4-Dihydro-1,4-naphthalenedione, Tox21_303967, CCG-39519, s9342, STL146359, AKOS004907201, AKOS025243281, CS-W016206, FN03395, FS-2704, HY-W015490, NCGC00164067-01, NCGC00164067-02, NCGC00357275-01, AC-34538, CAS-130-15-4, SMR000059173, DB-005069, N0040, NS00014590, EN300-21246, C02617, D70977, 1,4-Naphthoquinone, purum, >=96.5% (HPLC), Q161542, Z104494806, 1,4-Naphthoquinone, 97% (dry wt.), cont. up to 5% water, 204-977-6 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 34.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(C)C2CCCCC12 |
| Np Classifier Class | Naphthoquinones |
| Deep Smiles | O=CC=CC=O)cc6cccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Naphthalenes |
| Description | 1,4-naphtoquinone, also known as 1,4-naphthalenedione or 1,4-dihydro-1,4-diketonaphthalene, is a member of the class of compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). 1,4-naphtoquinone is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 1,4-naphtoquinone can be synthesized from naphthalene. 1,4-naphtoquinone is also a parent compound for other transformation products, including but not limited to, 2,3-dimethoxynaphthalene-1,4-dione, alisiaquinone A, and 1,4-naphthoquinone-2-carboxylic acid. 1,4-naphtoquinone can be found in liquor, which makes 1,4-naphtoquinone a potential biomarker for the consumption of this food product. 1,4-naphtoquinone is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
| Scaffold Graph Node Level | OC1CCC(O)C2CCCCC12 |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 227.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P11387, Q4U254, P00784, P07374, P14902, Q02750, P30305, P28563, Q64346, P10828, P11473, P27338, P21397, P35869, Q16236, P31749, P10845, P11388, P30304, P30307, n.a., O43175, Q9H9B1, Q96KQ7, P9WPJ7, P9WPJ9, Q7BGE6, P06762, P23711, Q13526, P37840, P05412 |
| Iupac Name | naphthalene-1,4-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1078, NPT491, NPT911, NPT582, NPT261, NPT728, NPT5, NPT5731, NPT755, NPT920 |
| Xlogp | 1.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O2 |
| Scaffold Graph Node Bond Level | O=C1C=CC(=O)c2ccccc21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FRASJONUBLZVQX-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -2.783 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.49 |
| Synonyms | 1,4-naphthalenedione, 1,4-naphthoquinone, 1,4-naptoquinone, naphthoquinone, α-naphthoquinone |
| Esol Class | Soluble |
| Functional Groups | O=C1C=CC(=O)cc1 |
| Compound Name | 1,4-Naphthoquinone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 158.037 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 158.037 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 158.15 |
| 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 | -2.2678672 |
| Inchi | InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H |
| Smiles | C1=CC=C2C(=O)C=CC(=O)C2=C1 |
| 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 Arnebia Euchroma (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Arnebia Guttata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Galium Asperifolium (Plant) Rel Props:Reference:ISBN:9788172360481 - 5. Outgoing r'ship
FOUND_INto/from Holoptelea Integrifolia (Plant) Rel Props:Reference:ISBN:9770972795006 - 6. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12033510 - 7. Outgoing r'ship
FOUND_INto/from Juglans Regia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Kigelia Africana (Plant) Rel Props:Reference:ISBN:9788172360481 - 9. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Plumbago Indica (Plant) Rel Props:Reference:ISBN:9788172361150 - 11. Outgoing r'ship
FOUND_INto/from Rubia Cordifolia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17402026 - 12. Outgoing r'ship
FOUND_INto/from Tagetes Erecta (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2009.10643747