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Herb: 4Ingredient: 1Target: 6Links: 10
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 127
- Core Entity Id
- 1245
- Source Entity Count
- 1
- Preferred Name
- 2,2,2-triethoxyethanol
- Name En
- Pubchem Id
- 5322034
- Smiles Canonical
- CCOC(CO)(OCC)OCC
- Molecular Formula
- C8H18O4
- Molecular Weight
- 178.2280
- Inchikey
- UOGBMDMLDZZHGP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H18O4/c1-4-10-8(7-9,11-5-2)12-6-3/h9H,4-7H2,1-3H3
- Isomeric Smiles
- CCOC(CO)(OCC)OCC
- Cas Id
- Ob Score
- 33.7330
- Mol Logp
- 0.7420
- Num H Donors
- 1
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5840
- Polar Surface Area
- 47.9200
- Molecular Volume
- 166.0100
- Alogp
- 1.2310
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,2,2-Triethoxyethanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2,2-Triethoxyethanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,2,2-triethoxyethanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,2,2-triethoxyethanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,2,2-triethoxyethanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,2,2-triethoxyethanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
949886-09-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1NT140
Role
alias
Source
SymMap_v2
Preferred
No
Name
Ethanol,2,2,2-triethoxy-
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL4096745
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL4096745
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL4096745
Role
alias
Source
SymMap_v2
Preferred
No
Name
2,2,2-Triethoxyl-Ethanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,2,2-Triethoxyl-ethanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
三七
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SAN QI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Sanchi
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
949886-09-3AC1NT140Ethanol,2,2,2-triethoxy-SCHEMBL40967452,2,2-Triethoxyl-Ethanol三七SAN QISanchi
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN003631
Npass
NPC53406
Tcmid
21612
Tcmsp
MOL002326
Sym Map
SMIT01141SMIT20470
Pub Chem
5322034
Tcmbank
TCMBANKIN061269TCMBANKIN057461
Etcm Ingredient
2,2,2-Triethoxyl-ethanol
Itcmdb Generated
ITX-INGREDIENT-2D7358207868ITX-INGREDIENT-376631281E3DITX-INGREDIENT-796AE1A29119
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.12581
Jx
3.72358
Jy
4.17462
Bic
0.61449
Cic
1.45914
Phi
6.28145
Sic
0.59298
Log D
1.231
Sc 0
12
Sc 1
11
Sc 2
13
Type
Other ingredients
Alog P
1.231
Chi 0
9.44974
Chi 1
5.74264
Chi 2
4.10355
In Ch I
InChI=1S/C8H18O4/c1-4-10-8(7-9,11-5-2)12-6-3/h9H,4-7H2,1-3H3
Mol Wt
178.228
Pmi X
83.9084
Energy
6.87
Sc 3 C
4
Sc 3 P
15
Smiles
CCOC(CO)(OCC)OCC
Zagreb
48
Chi 3 C
0.7071
Chi 3 P
3.09099
Chi V 0
8.00038
Chi V 1
4.26949
Chi V 2
2.14016
Kappa 1
12
Kappa 2
6.50887
Kappa 3
4
Mol Log P
0.7420000000000002
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
46.43
Chi 3 Ch
0
Dipole X
-0.10875
Dipole Y
-0.75088
Dipole Z
0.44383
Iac Mean
1.33826
In Ch Ikey
UOGBMDMLDZZHGP-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.73333.7333909833.733391
Suppress
0
Tcm Name
三七
Admet Bbb
-0.527
Chi V 3 C
0.21079
Chi V 3 P
1.2864
Es Sum D O
0
Es Sum T N
0
E Adj Equ
90.8347
E Adj Mag
122.211
Hba Count
3
Hbd Count
1
Iac Total
40.1481
Jurs Rasa
0.81508
Jurs Rncg
0.2604
Jurs Rncs
9.59798
Jurs Rpcg
0.52824
Jurs Rpcs
0
Jurs Rpsa
0.18491
Jurs Sasa
351.139
Jurs Tasa
286.209
Jurs Tpsa
64.9306
Num Atoms
12
Num Bonds
11
Num Rings
0
Shadow Xy
49.0114
Shadow Xz
33.4527
Shadow Yz
35.0969
Shadow Nu
1.81254
Tcm Name2
SAN QI
V Adj Equ
88.8118
V Adj Mag
98.1075
Mol2 Path
/TCM_database/2003_3d_all/8534.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.87899
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
8.994
Es Sum Ss O
15.495
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
11.84
Kappa 2 Am
6.36633
Kappa 3 Am
3.88664
Num Hdonors
1
Num Chains
3
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
5.465
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-158.884
Jurs Dpsa 3
38.1403
Jurs Fnsa 1
0.72624
Jurs Fnsa 2
-1.08177
Jurs Fnsa 3
-0.08915
Jurs Fpsa 1
0.27375
Jurs Fpsa 2
0.15918
Jurs Fpsa 3
0.01947
Jurs Pnsa 1
255.012
Jurs Pnsa 2
-379.85
Jurs Pnsa 3
-31.3024
Jurs Ppsa 1
96.1274
Jurs Ppsa 3
6.83794
Jurs Wnsa 1
89.5446
Jurs Wnsa 2
-133.38
Jurs Wnsa 3
-10.9915
Jurs Wpsa 1
33.7541
Jurs Wpsa 3
2.40106
Num Pi Bonds
0
Tcm Name En
Sanchi
Admet Psa 2 D
47.605
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
1
Es Count Ss O
3
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
1.045
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
-1.252
Es Sum Ssss N
0
Nplus O Count
4
Num H Donors
1
Admet Alog P98
1.231
Admet Ext Ppb
-3.07546
Drug Likeness
0.584
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
3
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
4
Num Fragments
1
Num Hydrogens
18
Num Ring Bonds
0
Organic Count
12
Rad Of Gyration
2.47817
Shadow Xyfrac
0.52638
Shadow Xzfrac
0.65121
Shadow Yzfrac
0.64
Strain Energy
5.67
Es Count Ss Ch2
4
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
1
Es Count Ssss N
0
Molecular Mass
178.121
Molecular Sasa
380.062
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.33912
Shadow Ylength
9.96986
Shadow Zlength
5.50047
Admet Bbb Level
3
Isomeric Smiles
CCOC(CO)(OCC)OCC
Molecular Savol
324.544
Molecule Weight
178.26
Num Atom Classes
6
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.45918
Admet Solubility
-0.905
Canonical Smiles
CCOC(CO)(OCC)OCC
Herb Alias Names
SCHEMBL4096745
Minimized Energy
1.2
Molecular Weight
178.120
Molecular Volume
166.01
Molecular Weight
178.23 g/mol
Molecule Formula
C8H18O4
Num Macro Chains
0
Molecular Formula
C8H18O4
Molecular Formula
C8H18O4
Molecular Formula
C8H18O4
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
12
Num Explicit Bonds
11
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
70.245
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.652
Admet Ext Hepatotoxic
-2.09913
Admet Unknown Alog P98
0
Molecular Surface Area
223.74
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
4
Molecular Polar Surface Area
47.92
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.184
Admet Ext Ppb Applicability#Md
8.01026
Fda Maximum Daily Dose (Fdamdd)
0.014
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4232
Admet Ext Ppb Applicability#Mdpvalue
0.999987
Molecular Fractional Polar Surface Area
0.214
Admet Ext Hepatotoxic Applicability#Md
6.50779
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.06077
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999598
Quantitative Estimate Of Drug Likeness（Qed）
0.584