| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2008 | 34 | No |
Popular Name: Chlorhexidine Chlorhexidine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 18472-51-0 , 206986-79-0 , 3697-42-5 , 3697-42-5, 55-56-1 [chlorhexidine] , 55-56-1 , 55-56-1, 3697-42-5 [chlor , 56-95-1 , [55-56-1]
1,1 inverted exclamation marka-Hexamethylenebis[5-(4-chlorophenyl)biguanide]
1,1'-Hexamethylene bis(5-(p-chlorophenyl)biguanide)
1,1'-Hexamethylenebis(5-(p-chlorophenyl)biguanide)
1,1'-Hexamethylenebis[5-(4-chlorophenyl)biguanide
1,1_-Hexamethylenebis[5-(4-chlorophenyl)biguanide]
1,6-Bis(5-(p-chlorophenyl)biguandino)hexane
1,6-Bis(p-chlorophenyldiguanido)hexane
1,6-Di(4'-chlorophenyldiguanido)hexane
1,6-Di(N-p-chlorophenyldiguanido)hexane
2,4,11,13-Tetraazatetradecanediimidamide, N,N''-bis(4-chlorophenyl)-3,12-diimino-
2,4,11,13-Tetraazatetradecanediimidamide, N,N'-bis(4-chlorophenyl)-3,12-diimino-
4-12-00-01201 (Beilstein Handbook Reference)
55-56-1; Chlorhexidine; Prestwick_53
Biguanide, 1,1'-hexamethylenebis(5-(p-chlorophenyl)-
Chlorhexidine diacetate hydrate, 98%
Chlorhexidine diacetate salt hydrate
Chlorhexidine digluconate, 20% w/v aq. soln. (non-sterile)
Chlorhexidine digluconate, 20% w/v aq. soln., non-sterile
Decanoylacetaldehyde Sodium Sulfide
N',N'''''-hexane-1,6-diylbis[N-(4-chlorophenyl)(imidodicarbonimidic diamide)]
N,N''''-hexane-1,6-diylbis[N'-(4-chlorophenyl)(imidodicarbonimidic diamide)]
N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradeca- nediimidamide
N,N'-Bis(4-chlorophenyl)-3,12-diimino-2,4,11,13-tetraazatetradecanediimidamide
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 3.60 | 14.15 | -13.35 | 11 | 10 | 0 | 177 | 506.466 | 14 | ↓ |
| Ref Reference (pH 7) | 3.60 | 15.3 | -35.73 | 11 | 10 | 1 | 177 | 506.466 | 14 | ↓ |
| Hi High (pH 8-9.5) | 3.73 | 14.48 | -12.8 | 11 | 10 | 0 | 174 | 506.466 | 15 | ↓ |
| Hi High (pH 8-9.5) | 3.86 | 14.95 | -12.4 | 10 | 10 | 0 | 170 | 505.458 | 16 | ↓ |
| Hi High (pH 8-9.5) | 3.86 | 15.12 | -11.21 | 10 | 10 | 0 | 170 | 505.458 | 16 | ↓ |
| Hi High (pH 8-9.5) | 3.86 | 14.66 | -10.92 | 10 | 10 | 0 | 170 | 505.458 | 16 | ↓ |
| Hi High (pH 8-9.5) | 3.60 | 14.58 | -17.61 | 10 | 10 | 0 | 179 | 505.458 | 14 | ↓ |
| Hi High (pH 8-9.5) | 3.86 | 14.38 | -13.57 | 10 | 10 | 0 | 170 | 505.458 | 16 | ↓ |
| Hi High (pH 8-9.5) | 3.60 | 13.81 | -17.44 | 10 | 10 | 0 | 179 | 505.458 | 14 | ↓ |
| Hi High (pH 8-9.5) | 3.73 | 14.82 | -12.71 | 11 | 10 | 0 | 174 | 506.466 | 15 | ↓ |
| Hi High (pH 8-9.5) | 3.60 | 13.52 | -16.36 | 10 | 10 | 0 | 179 | 505.458 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 13.52 | -10.09 | 10 | 10 | 0 | 175 | 505.458 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 14.5 | -9.53 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 15.21 | -9.37 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 14.76 | -14.64 | 11 | 10 | 0 | 174 | 506.466 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.99 | 16.67 | -150.34 | 12 | 10 | 0 | 171 | 507.474 | 17 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 14.33 | -10.93 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 13.85 | -11.65 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 14.38 | -12.49 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 15.25 | -11.78 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 13.73 | -12.15 | 10 | 10 | 0 | 175 | 505.458 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 13.84 | -11.44 | 10 | 10 | 0 | 175 | 505.458 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 12.93 | -12.23 | 10 | 10 | 0 | 175 | 505.458 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 15.32 | -10.35 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 15.69 | -9.87 | 10 | 10 | 0 | 173 | 505.458 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.73 | 15.62 | -35.39 | 11 | 10 | 1 | 174 | 506.466 | 15 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 14.72 | -72.58 | 12 | 10 | 2 | 178 | 507.474 | 14 | ↓ |
| Mid Mid (pH 6-8) | 3.60 | 14.85 | -11.52 | 10 | 10 | 0 | 175 | 505.458 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.96 | -40.95 | 11 | 10 | 1 | 177 | 506.466 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 15.26 | -76 | 12 | 10 | 2 | 178 | 507.474 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.93 | -35.53 | 11 | 10 | 1 | 177 | 506.466 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.18 | -78.58 | 12 | 10 | 2 | 178 | 507.474 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 15.37 | -15.43 | 11 | 10 | 0 | 177 | 506.466 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.99 | 16.15 | -30.6 | 13 | 10 | 0 | 173 | 508.482 | 17 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.64 | -73.9 | 12 | 10 | 2 | 178 | 507.474 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.86 | 16.13 | -40.57 | 11 | 10 | 1 | 172 | 506.466 | 16 | ↓ |
| Lo Low (pH 4.5-6) | 3.86 | 16.42 | -35.51 | 11 | 10 | 1 | 172 | 506.466 | 16 | ↓ |
| Lo Low (pH 4.5-6) | 3.86 | 16.4 | -76.28 | 12 | 10 | 2 | 174 | 507.474 | 16 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.45 | -12.57 | 11 | 10 | 0 | 177 | 506.466 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.82 | -12.88 | 11 | 10 | 0 | 177 | 506.466 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.60 | 14.05 | -87.13 | 12 | 10 | 0 | 178 | 507.474 | 14 | ↓ |
| Lo Low (pH 4.5-6) | 3.73 | 15.16 | -13.3 | 13 | 10 | 0 | 178 | 508.482 | 15 | ↓ |
| Lo Low (pH 4.5-6) | 3.73 | 14.25 | -92.88 | 12 | 10 | 0 | 176 | 507.474 | 15 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 8.612 | Bitter DB |
| Mp [°C] | 153 - 157 | Acros Organics |
| Therapy | antibacterial (topical), disinfectant | SMDC Iconix |
| Indications | antiseptic | KeyOrganics Bioactives |
| Purity | CP2000 | APIChem |
| H phrase | H318: Causes serious eye damage; H302: Harmful if swallowed; H410: Very toxic to aquatic life with long lasting effects | Acros Organics |
| H phrase | H319: Causes serious eye irritation | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection | Acros Organics |
| P phrase | P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P26 | Acros Organics |
| Purity | Q /SD003-2002 | APIChem |
| R phrase | R20/21: Harmful by inhalation and in contact with skin. | Acros Organics |
| R phrase | R22: Harmful if swallowed.; R41: Risk of serious damage to eyes.; R50/53: Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment. | Acros Organics |
| S phrase | S25: Avoid contact with eyes. | Acros Organics |
| Purity | USP23 | APIChem |
| Hazard | XN: Harmful | Acros Organics |
| Hazard | XN: Harmful; N: Dangerous for the environment | Acros Organics |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP2-1-E | 72 KDa Type IV Collagenase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7630 | 0.21 | Binding ≤ 10μM |
| MMP9-1-E | Matrix Metalloproteinase 9 (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7630 | 0.21 | Binding ≤ 10μM |
| TYTR-1-E | Trypanothione Reductase (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2000 | 0.23 | Binding ≤ 10μM |
| Z102476-1-O | Acanthamoeba Castellanii (cluster #1 Of 1), Other | Other | 1563 | 0.24 | Functional ≤ 10μM |
| Z102478-1-O | Acanthamoeba Polyphaga (cluster #1 Of 1), Other | Other | 3125 | 0.23 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| MMP9_HUMAN | P14780 | Matrix Metalloproteinase 9, Human | 7630 | 0.21 | Binding ≤ 10μM |
| MMP2_HUMAN | P08253 | Matrix Metalloproteinase-2, Human | 7630 | 0.21 | Binding ≤ 10μM |
| TYTR_TRYCR | P28593 | Trypanothione Reductase, Trycr | 2000 | 0.23 | Binding ≤ 10μM |
| Z102476 | Z102476 | Acanthamoeba Castellanii | 1562.5 | 0.24 | Functional ≤ 10μM |
| Z102478 | Z102478 | Acanthamoeba Polyphaga | 3125 | 0.23 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Activation of Matrix Metalloproteinases | |
| Assembly of collagen fibrils and other multimeric structures | |
| Collagen degradation | |
| Degradation of the extracellular matrix | |
| EPH-ephrin mediated repulsion of cells | |
| Regulation of Insulin-like Growth Factor (IGF) transport and uptake by Insulin-l | |
| Signaling by SCF-KIT |
No pre-computed analogs available. Try a structural similarity search.