Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0UT5F)
DIG Name
Octisalate
Synonyms    Click to Show/Hide the Synonyms of This DIG
2-ETHYLHEXYL SALICYLATE; Octisalate; 118-60-5; 2-Ethylhexyl 2-hydroxybenzoate; Sunarome O; Sunarome WMO; Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester; Ethylhexyl salicylate; USAF DO-11; Salicylic acid, 2-ethylhexyl ester; NSC 46151; Salicylic Acid 2-Ethylhexyl Ester; WMO; CHEBI:88639; NCGC00159324-02; Octyl salicylate;2-Ethylhexyl salicylate; DSSTox_CID_20734; DSSTox_RID_79578; DSSTox_GSID_40734; CAS-118-60-5; EINECS 204-263-4; BRN 2730664; Octisalate [USAN:USP:INN]; Dermoblock OS; Neo Heliopan OS; Uvinul (TN); Escalol 587; Uvinul O-18; 2-Hydroxybenzoic acid 2-ethylhexyl ester; Octisalate (USP/INN); Ethylhexyl salicylic acid; ACMC-2099xq; Salicylic Acid Octyl Ester; EC 204-263-4; Salicylic acid 2-ethylhexyl; SCHEMBL39594; 2-Ethylhexyl salicylate, 99%; CHEMBL1329203; DTXSID7040734; WLN: QR BVO1Y4 & 2; 2-Ethylhexyl salicylate, >=99%; HY-B0929; NSC46151; Tox21_111573; ANW-17148; MFCD00053300; NSC-46151; s6405; SBB008473; STL570066; AKOS015890505; Salicylic acid-2-ethyl-1-hexyl ester; Tox21_111573_1; CS-4398; DB11062; MCULE-8560679857; NCGC00159324-03; NCGC00159324-04; AC-12458; LS-14437; 2-hydroxy benzoic acid 2-ethylhexyl ester; DB-041415; 2-Ethylhexyl salicylate, analytical standard; FT-0631674; S0387; ST50319550; D05226; J-509330; ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE; Q27160526; Octisalate, United States Pharmacopeia (USP) Reference Standard; Octisalate, Pharmaceutical Secondary Standard; Certified Reference Material
DIG Function
Emollient
PubChem CID
8364
Formula
C15H22O3
Canonical SMILES
CCCCC(CC)COC(=O)C1=CC=CC=C1O
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
InChIKey
FMRHJJZUHUTGKE-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 250.33 Topological Polar Surface Area 46.5
XlogP 5.7 Complexity 240
Heavy Atom Count 18 Rotatable Bond Count 8
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 3
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Lyase/isomerase/ligase (L/I/G)
            DBT Name: Carbonic anhydrase XIV (CA14) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity Ki = 770 nM (estimated based on the structural similarity with CHEMBL2333584 ) [1]
                    Structural Similarity Tanimoto coefficient = 0.917355372
                    Tested Species Homo sapiens (Human)
                    UniProt ID CAH14_HUMAN
References
1 Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV. Bioorg Med Chem. 2013 Mar 15; 21(6):1564-9.

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