Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E00HIM)
DIG Name	Tridecyl benzenesulfonate
Synonyms	Click to Show/Hide the Synonyms of This DIG tridecyl benzenesulfonate; 25474-61-7; Tridecan-1-yl benzenesulphonate; 1-Tridecanol benzenesulfonate; 1-Tridecanol, benzenesulfonate; EINECS 247-016-6; tridecyl benzenesulphonate; SCHEMBL158993; Tridecan-1-yl benzenesulfonate; Benzenesulfonic acid tridecyl ester; ZINC100310791
DIG Function	Surfactant
PubChem CID	117520
Formula	C19H32O3S
Canonical SMILES	CCCCCCCCCCCCCOS(=O)(=O)C1=CC=CC=C1
InChI	1S/C19H32O3S/c1-2-3-4-5-6-7-8-9-10-11-15-18-22-23(20,21)19-16-13-12-14-17-19/h12-14,16-17H,2-11,15,18H2,1H3
InChIKey	KRTNITDCKAVIFI-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=117520"></iframe>
Structure	3D MOL		2D MOL
Physicochemical Properties	Molecular Weight	340.5	Topological Polar Surface Area	51.8
	XlogP	7.3	Complexity	353
	Heavy Atom Count	23	Rotatable Bond Count	14
	Hydrogen Bond Donor Count	0	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 II (CA2)		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 = 8 nM (estimated based on the structural similarity with CHEMBL105637 )		[1]
Structural Similarity	Tanimoto coefficient = 0.769230769
Tested Species	Homo sapiens (Human)
UniProt ID	CAH2_HUMAN

References
1	Topically active carbonic anhydrase inhibitors. 4. [(Hydroxyalkyl)sulfonyl]benzene and [(hydroxyalkyl)sulfonyl]thiophenesulfonamides. J Med Chem. 1991 Oct; 34(10):3098-105.

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