Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0KM8B)
DIG Name
Chlorobutanol hemihydrate
Synonyms    Click to Show/Hide the Synonyms of This DIG
6001-64-5; Chlorobutanol hemihydrate; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate; UNII-3X4P6271OX; 2-Propanol, 1,1,1-trichloro-2-methyl-, hydrate (2:1); 1,1,1-trichloro-2-methylpropan-2-ol;hydrate; 3X4P6271OX; 1,1,1-Trichloro-2-methylpropan-2-ol hemihydrate; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, 98%; 1,1,1-trichloro-2-methyl-2-propanol(hydrate) (2:1); PubChem17292; Acetonchloroform hemihydrate; bis(1,1,1-trichloro-2-methylpropan-2-ol) hydrate; SCHEMBL466638; 1,1,1-Trichloro-2-methyl-2-propanol (hydrate) (2:1); DTXSID9022235; MFCD02179352; AKOS016015222; CS-0132468; Q27258164; Chlorobutanol, United States Pharmacopeia (USP) Reference Standard; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, PESTANAL(R), analytical standard; Chlorobutanol, Pharmaceutical Secondary Standard; Certified Reference Material; 1,1,1-Trichloro-2-methyl-2-propanol hemihydrate, meets analytical specification of Ph.??Eur., BP, NF, 98-100.5% (calc with ref. to anhyd. subst.)
DIG Function
Antimicrobial preservative; Plasticizing agent
PubChem CID
5284505
Formula
C8H16Cl6O3
Canonical SMILES
CC(C)(C(Cl)(Cl)Cl)O.CC(C)(C(Cl)(Cl)Cl)O.O
InChI
1S/2C4H7Cl3O.H2O/c2*1-3(2,8)4(5,6)7;/h2*8H,1-2H3;1H2
InChIKey
WRWLCXJYIMRJIN-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=5284505"></iframe>
3D MOL is not available 2D MOL
Physicochemical Properties Molecular Weight 372.9 Topological Polar Surface Area 41.5
XlogP N.A. Complexity 83.8
Heavy Atom Count 17 Rotatable Bond Count 0
Hydrogen Bond Donor Count 3 Hydrogen Bond Acceptor Count 3

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