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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 32707
- Core Entity Id
- 39547
- Source Entity Count
- 1
- Preferred Name
- Sodium borate
- Name En
- Pubchem Id
- 10219853
- Smiles Canonical
- B([O-])([O-])[O-].[Na+].[Na+].[Na+]
- Molecular Formula
- B4Na2O7
- Molecular Weight
- 201.2210
- Inchikey
- UQGFMSUEHSUPRD-UHFFFAOYSA-N
- Inchi
- InChI=1S/B4O7.2Na/c5-1-7-3-9-2(6)10-4(8-1)11-3;;/q-2;2*+1
- Isomeric Smiles
- B1(OB2OB(OB(O1)O2)[O-])[O-].[Na+].[Na+]
- Cas Id
- Ob Score
- Mol Logp
- -10.2352
- Num H Donors
- 0
- Num H Acceptors
- 7
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3590
- Polar Surface Area
- 221.7700
- Molecular Volume
- 213.3400
- Alogp
- 2.5130
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Sodium borate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Sodium borate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
sodium borate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1330-43-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
1330-43-4
Role
alias
Source
HERB_v2
Preferred
No
Name
Borax Anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Borax Anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Borax glass
Role
alias
Source
HERB_v2
Preferred
No
Name
Borax glass
Role
alias
Source
itcmdb_public
Preferred
No
Name
Borax, fused
Role
alias
Source
itcmdb_public
Preferred
No
Name
Borax, fused
Role
alias
Source
HERB_v2
Preferred
No
Name
Boric acid (H2B4O7), sodium salt
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boric acid (H2B4O7), sodium salt
Role
alias
Source
HERB_v2
Preferred
No
Name
Boron sodium oxide (B4Na2O7)
Role
alias
Source
itcmdb_public
Preferred
No
Name
Boron sodium oxide (B4Na2O7)
Role
alias
Source
HERB_v2
Preferred
No
Name
Na2B4O7
Role
alias
Source
itcmdb_public
Preferred
No
Name
Na2B4O7
Role
alias
Source
HERB_v2
Preferred
No
Name
Sodium Tetraborate
Role
alias
Source
HERB_v2
Preferred
No
Name
Sodium Tetraborate, Anhydrous
Role
alias
Source
HERB_v2
Preferred
No
Name
Sodium Tetraborate, Anhydrous
Role
alias
Source
itcmdb_public
Preferred
No
Name
Sodiumtetraborate
Role
alias
Source
itcmdb_public
Preferred
No
Name
硼砂
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Borax
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
21.拔毒化腐生肌药(6-6)
Role
level1_name
Source
TCMBank
Preferred
No
Name
external medicinal (draw out toxin
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1330-43-4Borax AnhydrousBorax glassBorax, fusedBoric acid (H2B4O7), sodium saltBoron sodium oxide (B4Na2O7)Na2B4O7Sodium TetraborateSodium Tetraborate, AnhydrousSodiumtetraborate硼砂Borax21.拔毒化腐生肌药(6-6)external medicinal (draw out toxin
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN044246
Tcmid
24161
Pub Chem
10219853159383
Tcmbank
TCMBANKIN009323TCMBANKIN035712
Itcmdb Generated
ITX-INGREDIENT-51C0867158C6
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.85855
Jx
1.90052
Jy
2.03776
Bic
0.51843
Cic
1.60087
Phi
1.77217
Sic
0.53724
Log D
3.169
Sc 0
11
Sc 1
12
Sc 2
17
Alog P
2.513
Chi 0
7.84493
Chi 1
5.23718
Chi 2
5.1209
In Ch I
InChI=1S/B4O7.2Na/c5-1-7-3-9-2(6)10-4(8-1)11-3;;/q-2;2*+1
Mol Wt
201.221
Pmi X
33.3704
Energy
59.18
Sc 3 C
4
Sc 3 P
20
Smiles
B([O-])([O-])[O-].[Na+].[Na+].[Na+]
Zagreb
58
37 Flag
37
Chi 3 C
0.98559
Chi 3 P
3.60947
Chi V 0
5.16713
Chi V 1
2.82842
Chi V 2
1.83511
C Count
0
Kappa 1
7.63888
Kappa 2
2.80276
Kappa 3
1.6
Mol Log P
-10.2352
N Count
0
O Count
7
P Count
0
Sc 3 Ch
0
S Count
0
Alog P Mr
0
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
0.94566
In Ch Ikey
UQGFMSUEHSUPRD-UHFFFAOYSA-N
Is Chiral
0
Tcm Name
硼砂
Admet Bbb
-0.869
Chi V 3 C
0.15713
Chi V 3 P
1.11111
Es Sum D O
0
Es Sum T N
0
E Adj Equ
113.546
E Adj Mag
172.974
Hba Count
5
Hbd Count
0
Iac Total
10.4023
Jurs Rasa
0
Jurs Rncg
0
Jurs Rncs
0
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
0
Jurs Tasa
0
Jurs Tpsa
0
Num Atoms
13
Num Bonds
12
Num Rings
2
Shadow Xy
35.5374
Shadow Xz
30.0064
Shadow Yz
21.1595
Shadow Nu
1.69951
Tcm Name2
Borax
V Adj Equ
86.9518
V Adj Mag
110.039
Mol2 Path
/TCM_database/21.拔毒化腐生肌药(6-6)/硼砂/Borax/Stucture/Na2B4O7.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
17.47
Es Sum Ss O
22.559
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
7.37347
Kappa 2 Am
2.64378
Kappa 3 Am
1.48965
Num Hdonors
0
Num Chains
4
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
2
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
0
Jurs Dpsa 3
0
Jurs Fnsa 1
0
Jurs Fnsa 2
0
Jurs Fnsa 3
0
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
0
Jurs Pnsa 2
0
Jurs Pnsa 3
0
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
0
Jurs Wnsa 2
0
Jurs Wnsa 3
0
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Borax
Level1 Name
21.拔毒化腐生肌药(6-6)
Admet Psa 2 D
79.252
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
2
Es Count Ss O
5
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
7
Num H Donors
0
Admet Alog P98
1.743
Admet Ext Ppb
-5.19419
Drug Likeness
0.359
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
0
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
7
Num Fragments
3
Num Hydrogens
0
Num Ring Bonds
10
Organic Count
7
Rad Of Gyration
2.05074
Shadow Xyfrac
0.67057
Shadow Xzfrac
0.58434
Shadow Yzfrac
0.67857
Strain Energy
48.06
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
201.981
Molecular Sasa
333.266
Num Metal Atoms
2
Num Rings9 Plus
0
Shadow Xlength
9.34189
Shadow Ylength
5.67283
Shadow Zlength
5.49678
Level1 Name En
external medicinal (draw out toxin
Admet Bbb Level
3
Isomeric Smiles
B1(OB2OB(OB(O1)O2)[O-])[O-].[Na+].[Na+]
Molecular Savol
307.596
Num Atom Classes
6
Num Bridge Bonds
10
Num H Acceptors
7
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.8928
Admet Solubility
-2.663
Canonical Smiles
B1(OB2OB(OB(O1)O2)[O-])[O-].[Na+].[Na+]
Herb Alias Names
1330-43-4Borax AnhydrousBorax glassBorax, fusedBoric acid (H2B4O7), sodium saltBoron sodium oxide (B4Na2O7)Na2B4O7Sodium TetraborateSodium Tetraborate, AnhydrousSodiumtetraborate
Minimized Energy
11.12
Molecular Volume
213.34
Molecular Weight
127.78 g/mol
Num Macro Chains
0
Molecular Formula
BNa3O3
Molecular Formula
B4Na2O7
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
13
Num Explicit Bonds
12
Num Negative Atoms
2
Num Positive Atoms
2
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
117.808
Num Bridge Head Atoms
2
Num Chain Assemblies
4
Num Meso Stereo Atoms
0
Molecular Solubility
1.371
Admet Ext Hepatotoxic
-0.764593
Admet Unknown Alog P98
0
Molecular Surface Area
305.57
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
7
Molecular Polar Surface Area
221.77
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.353
Admet Ext Ppb Applicability#Md
17.8287
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
19.5358
Admet Ext Ppb Applicability#Mdpvalue
0
Molecular Fractional Polar Surface Area
0.725
Admet Ext Hepatotoxic Applicability#Md
9.89628
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.11195