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Molecule
Hexahydro-1,3,5-Tris(2-Hydroxyethyl)-S-Triazine
CAS: 4719-04-4 · C9H21N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4719-04-4
- Molecular Formula
- C9H21N3O3
- Molecular Mass
- 219.29 g/mol
Identifiers
CAS Registry Number
4719-04-4
SMILES
OCCN1CN(CCO)CN(CCO)C1
InChI Key
HUHGPYXAVBJSJV-UHFFFAOYSA-N
InChI
InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2
Names and Synonyms
- Hexahydro-1,3,5-Tris(2-Hydroxyethyl)-S-Triazine Synonym
- 1,3,5-Triazine-1,3,5(2H,4H,6H)-triethanol Synonym
- s-Triazine-1,3,5(2H,4H,6H)-triethanol Synonym
- 1,3,5-Tris(2-hydroxyethyl)hexahydro-s-triazine Synonym
- Hexahydro-1,3,5-tris(2-hydroxyethyl)-s-triazine Synonym
- N,N′,N′′-Tris(2-hydroxyethyl)hexahydro-s-triazine Synonym
- 1,3,5-Tris(2-hydroxyethyl)hexahydro-1,3,5-triazine Synonym
- Grotan BK Synonym
- Onyxide 200 Synonym
- Grotan B Synonym
- Kalpur TE Synonym
- Hexahydro-1,3,5-tri(2-hydroxyethyl)-s-triazine Synonym
- KM 200 (alcohol) Synonym
- Actane Synonym
- KM 200 Synonym
- Roksol T 1-7 Synonym
- Busan 1060 Synonym
- ETA 75 Synonym
- Triadine 3 Synonym
- N,N′,N′′-Tris(β-hydroxyethyl)hexahydro-s-triazine Synonym
- Busan 1506 Synonym
- Bactraclean Synonym
- Acticide GR Synonym
- Surcide D Synonym
- Surcide P Synonym
- NSC 516387 Synonym
- Cobate C Synonym
- Permachem OB 2 Synonym
- 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazacyclohexane Synonym
- Protectol HT Synonym
- Nipacide BK Synonym
- Bioban GK Synonym
- Triadine 174 Synonym
- Hexahydro-1,3,5-tris(hydroxyethyl)-s-triazine Synonym
- Dodigen NJ Synonym
- Bestcide 1087T Synonym
- Mergal 165 Synonym
- BK Synonym
- Hydroxyethyl hexahydrotriazine Synonym
- Amebact C Synonym
- 2-[3,5-Bis(2-hydroxyethyl)-1,3,5-triazinan-1-yl]ethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.29 g/mol | CAS Common Chemistry |
| 219.28499999999997 g/mol | RDKit | |
| 219.285 g/mol | RDKit | |
| Canonical SMILES | OCCN1CN(CN(C1)CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H21N3O3/c13-4-1-10-7-11(2-5-14)9-12(8-10)3-6-15/h13-15H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HUHGPYXAVBJSJV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Hexahydro-1,3,5-tris(2-hydroxyethyl)-s-triazine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 70.41 Ų | RDKit |
| 69.72 Ų | chempirical lib | |
| LogP | -2.2445999999999975 | RDKit |
| -2.2446 | RDKit | |
| Molar Refractivity | 55.97640000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.158291532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 219.29 g/mol. Edit any field — others recompute live.
