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CAS 1120-44-1 COPPER(II) OLEATE molecular structure lightbox
CAS RN: 1120-44-1

COPPER(II) OLEATE

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  • Product code: starshine_CAS1120-44-1
  • Purity/Analytical Methods: >99.0%
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1120-44-1 / copper bis((Z)-octadec-9-enoate)

SCHEMBL50882

Standard CAS: 1120-44-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1120-44-1
Multi CAS
Yes
Molecular Formula
C36H66CuO4
Molecular Weight
626.500000
Exact Mass
625.425708
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)[O-].CCCCCCCC/C=C\CCCCCCCC(=O)[O-].[Cu+2]
InChI
InChI=1S/2C18H34O2.Cu/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*9-10H,2-8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*10-9-;
InChIKey
SVOAENZIOKPANY-CVBJKYQLSA-L
Synonyms
SCHEMBL50882

Computed Properties

Structural Parameters

Heavy atom count
41
Fraction Csp3
0.83
Rotatable bonds
30
H-bond acceptors
4
Molar refractivity
168.92
TPSA
80.26

LogP / Solubility

WLOGP
9.55
MLOGP
8.45
XLogP3
9.55
Consensus LogP
9.18
Log S (ESOL)
-7.76
Class (ESOL)
Insoluble
Log S (Ali)
-11.59
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
0.24

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant Environmental Hazard
Signal
Warning
GHS Hazard Statements
H302 (33%): Harmful if swallowed [Warning Acute toxicity, oral] H400 (27.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H410 (25.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard] H411 (30.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
Precautionary Statement Codes
P264, P270, P273, P301+P317, P330, P391, and P501 P261, P264, P264+P265, P272, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, and P501

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