2-Hydroxy-1,4-naphthoquinone
PubChem CID: 6755
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| Compound Synonyms | Lawsone, 2-Hydroxy-1,4-naphthoquinone, 83-72-7, 2-hydroxynaphthalene-1,4-dione, 2-Hydroxynaphthoquinone, 2-Hydroxy-1,4-naphoquinone, Henna, Mehendi, HANA, Lawson, Mendi, Natural Orange 6, C.I. Natural Orange 6, 1,4-Naphthalenedione, 2-hydroxy-, 2-Hydroxy-1,4-naphthalenedione, 4-hydroxynaphthalene-1,2-dione, 1,4-Naphthoquinone, 2-hydroxy-, MFCD00001678, C.I. 75480, NSC 8625, NSC-8625, 2-HYDROXY-1,4-NAPTHOQUINONE, NSC 27285, CHEBI:44401, TLH4A6LV1W, 2-hydroxy-1,4-dihydronaphthalene-1,4-dione, 2-hydroxy-naphthalene-1,4-dione, NSC8625, NSC-27285, 1, 2-hydroxy-, 2-Hydroxy-p-naphthoquinone, Lawsonia alba, Henna leaves, 27699-93-0, CCRIS 6248, NSC-52500, EINECS 201-496-3, UNII-TLH4A6LV1W, BRN 1565260, AI3-12099, IMEXINE OG, Spectrum_001200, SpecPlus_000482, LAWSONE [MI], LAWSONE [MART.], Spectrum2_001506, Spectrum3_001538, Spectrum4_001697, Spectrum5_000374, HENNA (DYE), SCHEMBL16541, BSPBio_002956, KBioGR_001994, KBioSS_001680, 4-08-00-02360 (Beilstein Handbook Reference), DivK1c_006578, SCHEMBL342409, SPECTRUM1502250, SPBio_001551, 2-hydroxyl-1,4-naphthoquinone, CHEMBL240963, NQ-6, DTXSID2025428, KBio1_001522, KBio2_001680, KBio2_004248, KBio2_006816, KBio3_002456, WVCHIGAIXREVNS-UHFFFAOYSA-N, HY-N2493, NSC27285, BBL027350, BDBM50049066, CCG-38882, s3858, STK801825, 2-Hydroxy-1,4-naphthoquinone, 97%, AKOS000120111, DB04744, FL02351, GS-3117, SDCCGMLS-0066674.P001, UPCMLD0ENAT5883810:001, Lawsone (2-Hydroxy-1,4-naphthoquinone), NCGC00095834-01, NCGC00095834-02, NCGC00095834-03, AC-34621, PD006431, SY012958, DB-005248, CS-0022764, H0285, NS00015309, EN300-20637, F17705, 2-Hydroxy-1,4-naphthaquinone, Natural Orange 6, SR-05000002407, Q1075492, SR-05000002407-1, Z104479394, Q 0 |
|---|---|
| Ghose Rule | False |
| 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=CO)ccC6=O))cccc6 |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Naphthalenes |
| Scaffold Graph Node Level | OC1CCC2CCCCC2C1O |
| Classyfire Subclass | Naphthoquinones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 291.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-hydroxynaphthalene-1,2-dione |
| Prediction Hob | 1.0 |
| Class | Naphthalenes |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT1078, NPT48, NPT51, NPT94, NPT282, NPT151, NPT109, NPT3997 |
| Xlogp | 0.9 |
| Superclass | Benzenoids |
| Subclass | Naphthoquinones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H6O3 |
| Scaffold Graph Node Bond Level | O=C1C=Cc2ccccc2C1=O |
| Prediction Swissadme | 0.0 |
| Inchi Key | WVCHIGAIXREVNS-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.0 |
| Logs | -3.604 |
| Rotatable Bond Count | 0.0 |
| Logd | 1.076 |
| Synonyms | 2-Hydroxy-1,4-naphthoquinone, 2-Hydroxynaphthoquinone, NQ-2-OH, Henna dye, Lawsone, sodium salt, Lawsonin, Sodium lawsonate, 2-hydroxy-α-naphthaquinone(lawsone), hennotannic acid, lawsone, lawsone(2-hydroxy-1_4-naphthaquinone), 2-hydroxy-1,4-naphthaquinone |
| Esol Class | Very soluble |
| Functional Groups | O=C1C=C(O)ccC1=O, O=C1C=C(O)C(=O)cc1 |
| Compound Name | 2-Hydroxy-1,4-naphthoquinone |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 174.032 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 174.032 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 174.15 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.1306994615384616 |
| Inchi | InChI=1S/C10H6O3/c11-8-5-9(12)10(13)7-4-2-1-3-6(7)8/h1-5,11H |
| Smiles | C1=CC=C2C(=C1)C(=CC(=O)C2=O)O |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Naphthoquinones |
| Np Classifier Superclass | Naphthalenes |
- 1. Outgoing r'ship
FOUND_INto/from Ammannia Baccifera (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Lawsonia Alba (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Lawsonia Inermis (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/17442476 - 5. Outgoing r'ship
FOUND_INto/from Woodfordia Fruticosa (Plant) Rel Props:Reference:ISBN:9788172360818