Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0KW7B)
DIG Name
Undecylenic acid
Synonyms    Click to Show/Hide the Synonyms of This DIG
undecylenic acid; 10-UNDECENOIC ACID; Undec-10-enoic acid; 112-38-9; Undecenoic acid; 10-Hendecenoic acid; Desenex; Renselin; Declid; Sevinon; 9-Undecylenic acid; 10-Undecylenic acid; Undecyl-10-enic acid; UNDECEN-10-ACID-1; Undecylenic Acids; Kyselina undecylenova; 10-Henedecenoic acid; 10-Hendecenoic; Desenex, solution; NSC 2013; n-Undecylenic acid; UNII-K3D86KJ24N; MFCD00004442; omega-undecenoic acid; Cruex (TN); omega-hendecenoic acid; CHEBI:35045; 10-Undecenoic acid, 98%; Undecylenic acid (JAN/USP); K3D86KJ24N; NSC2013; Undesine; C11:1n-1; NCGC00159425-02; NCGC00159425-04; Undecylenic acid, 99%; Desenex solution; DSSTox_CID_15001; DSSTox_RID_79235; DSSTox_GSID_35001; Caswell No. 901; Undecenoic acid, omega-; Undecylenic acid [JAN]; Hendecenoic acid, omega-; CAS-112-38-9; Kyselina undecylenova [Czech]; FEMA No. 3247; EINECS 203-965-8; EPA Pesticide Chemical Code 085501; BRN 1762631; undecylenate; Kyselina 9-decen-1-karboxylova [Czech]; Undecylenic acid [USP:JAN]; Cruex; undecelinic acid; undecylenic-acid; AI3-02065; Kyselina 9-decen-1-karboxylova; Undecylenenic acid; 10-Undecensaeure; 10-Undecenic acid; EINECS 215-583-9; Undecen-10-saeure; n-UNDECYLENIC ACID (10-1); Zinc Undecylenate (undecylenic acid); 10-undeceneoic acid; acide 10-undecylique; acido 10-undecenoico; acide 10-undecanoique; Undecylenic acid, USAN; ACMC-2099el; EC 203-965-8; NCIOpen2_002642; WLN: QV9U1; SCHEMBL17827; 1333-28-4; 4-02-00-01612 (Beilstein Handbook Reference); CHEMBL1276010; DTXSID8035001; FEMA 3247; Undecylenic acid, >=95%, FG; Undecylenic acid, >=96%, FG; HMS2093L21; Pharmakon1600-01505468; HY-B0914; NSC-2013; ZINC1577120; Tox21_111657; Tox21_300383; ANW-16459; BBL027462; BDBM50248304; LMFA01030036; NSC759153; s9452; SBB009049; STK801548; AKOS009031595; Tox21_111657_1; CCG-213461; DB11117; MCULE-7928135942; NE10319; NSC-759153; 10-Undecenoic acid, analytical standard; NCGC00159425-03; NCGC00159425-05; NCGC00159425-09; NCGC00254296-01; Undecylenic acid, natural, >=97%, FG; NCI60_001670; SBI-0206806.P001; SBI-0206806.P002; FT-0607203; ST50825220; U0007; 10-Undecenoic acid, purum, >=97.0% (GC); C13910; D02159; AB00630892_02; Q420346; SR-05000002050; 10-Undecenoic acid, Vetec(TM) reagent grade, 98%; SR-05000002050-1; W-200840; F0001-0258; Undecylenic acid, United States Pharmacopeia (USP) Reference Standard; 10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%
DIG Function
Antimicrobial preservative
PubChem CID
5634
Formula
C11H20O2
Canonical SMILES
C=CCCCCCCCCC(=O)O
InChI
1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
InChIKey
FRPZMMHWLSIFAZ-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
<iframe style="width: 300px; height: 300px;" frameborder="0" src="https://embed.molview.org/v1/?mode=balls&cid=5634"></iframe>
3D MOL 2D MOL
Physicochemical Properties Molecular Weight 184.27 Topological Polar Surface Area 37.3
XlogP 3.9 Complexity 141
Heavy Atom Count 13 Rotatable Bond Count 9
Hydrogen Bond Donor Count 1 Hydrogen Bond Acceptor Count 2
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Primary active transporter (PAT)
            DBT Name: Multidrug resistance protein 3 (ABCC3) 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 IC50 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP3_HUMAN
            DBT Name: Bile salt export pump (BSEP) 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 IC50 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID ABCBB_HUMAN
            DBT Name: Multidrug resistance protein 4 (ABCC4) 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 IC50 = 63900 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP4_HUMAN
            DBT Name: Multidrug resistance protein 2 (ABCC2) 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 IC50 = 133000 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID MRP2_HUMAN
References
1 A multifactorial approach to hepatobiliary transporter assessment enables improved therapeutic compound development. Toxicol Sci. 2013 Nov; 136(1):216-41.

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