Octisalate
PubChem CID: 8364
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| Compound Synonyms | 2-ETHYLHEXYL SALICYLATE, Octisalate, 118-60-5, 2-Ethylhexyl 2-hydroxybenzoate, Ethylhexyl salicylate, Ethyl hexyl salicylate, Sunarome O, Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester, Sunarome WMO, Escalol, Uvinul, Octisalate [USAN], USAF DO-11, Neo Heliopan, Salicylic acid, 2-ethylhexyl ester, Octisalato, Salicylic Acid 2-Ethylhexyl Ester, NSC 46151, NSC-46151, DTXSID7040734, OCTISALATE [II], OCTISALATE [INN], MFCD00053300, OCTISALATE [VANDF], 4X49Y0596W, OCTISALATE [MART.], OCTISALATE [USP-RS], OCTISALATE [WHO-DD], WMO, DTXCID5020734, CHEBI:88639, OCTISALATE [USP MONOGRAPH], ETHYLHEXYL SALICYLATE [VANDF], NCGC00159324-02, Octyl salicylate, 2-Ethylhexyl salicylate, OCTISALATE (II), OCTISALATE (MART.), OCTISALATE (USP-RS), OCTISALATE (USP MONOGRAPH), CAS-118-60-5, OCTYLSALICYLATE, EINECS 204-263-4, BRN 2730664, octisalatum, Octisalate [USAN:USP:INN], Dermoblock OS, Tanning Oil, UNII-4X49Y0596W, Neo Heliopan OS, Uvinul (TN), Escalol 587, Salicylic acid-2-ethyl-1-hexyl ester, Uvinul O-18, Octisalate (Standard), 2-Hydroxybenzoic acid 2-ethylhexyl ester, Octisalate (USP/INN), Ethylhexyl salicylic acid, Salicylic Acid Octyl Ester, EC 204-263-4, SCHEMBL39594, 2-Ethylhexyl2-hydroxybenzoate, 2-Ethylhexyl salicylate, 99%, Arizona Sun Tanning Oil SPF 3, CHEMBL1329203, HY-B0929R, MSK3405, WLN: QR BVO1Y4 & 2, 2-Ethylhexyl salicylate, >=99%, HY-B0929, NSC46151, ETHYLHEXYL SALICYLATE [INCI], Tox21_111573, s6405, STL570066, AKOS015890505, Tox21_111573_1, 1ST3405, CS-4398, DB11062, NCGC00159324-03, NCGC00159324-04, AC-12458, LS-14437, SY052290, 2-hydroxy benzoic acid 2-ethylhexyl ester, DB-041415, 2-Ethylhexyl salicylate, analytical standard, NS00011474, S0387, D05226, F85195, EN300-7381990, Q27160526, Octisalate, United States Pharmacopeia (USP) Reference Standard, Octisalate, Pharmaceutical Secondary Standard, Certified Reference Material, 204-263-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Shikimic acids and derivatives, Simple phenolic acids |
| Deep Smiles | CCCCCCOC=O)cccccc6O))))))))))CC |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzoic acids and derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 240.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P02545, P25094, Q16236, n.a., O75762 |
| Iupac Name | 2-ethylhexyl 2-hydroxybenzoate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Target Id | NPT483 |
| Xlogp | 5.7 |
| Superclass | Benzenoids |
| Subclass | Benzoic acids and derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FMRHJJZUHUTGKE-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5333333333333333 |
| Logs | -4.233 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.464 |
| Synonyms | Octyl salicylate, Uvinul, Octyl salicylic acid, Ethylhexyl salicylic acid, OCTISALic acid, Ethyl hexyl salicylate, Octylsalicylate, Salicylic acid 2-ethylhexyl ester, trans-2-Hexenyl salicylate, Octisalate, 2-Ethylhexyl 2-hydroxybenzoic acid, 2-ethyl hexyl salicylate, 2-ethylhexyl salicylate |
| Esol Class | Moderately soluble |
| Functional Groups | cC(=O)OC, cO |
| Compound Name | Octisalate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.7080622666666665 |
| Inchi | InChI=1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3 |
| Smiles | CCCCC(CC)COC(=O)C1=CC=CC=C1O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | o-Hydroxybenzoic acid esters |
| Np Classifier Superclass | Phenolic acids (C6-C1) |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2018.1553637