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Herb: 6Ingredient: 1Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 11577
- Core Entity Id
- 16035
- Source Entity Count
- 1
- Preferred Name
- As2s2
- Name En
- Pubchem Id
- 3627253
- Smiles Canonical
- S[AsH2]
- Molecular Formula
- As2S2
- Molecular Weight
- 213.9780
- Inchikey
- KKPLQJMNSIUAFP-UHFFFAOYSA-N
- Inchi
- InChI=1S/As2S2/c3-1-2-4
- Isomeric Smiles
- S=[As][As]=S
- Cas Id
- Ob Score
- Mol Logp
- 0.5348
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 1
- Drug Likeness
- 0.5840
- Polar Surface Area
- 38.7900
- Molecular Volume
- 50.4200
- Alogp
- 1.7710
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(As2S2)
Role
preferred
Source
TCMBank
Preferred
Yes
Name
As2S2
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
As2s2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
As2s2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
雄黄
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Realgar
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
12044-30-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
12044-30-3
Role
alias
Source
HERB_v2
Preferred
No
Name
1303-32-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
1303-32-8
Role
alias
Source
HERB_v2
Preferred
No
Name
Arsenic(II) sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Arsenic(II) sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Arsenic(II) sulfide, 95%
Role
alias
Source
HERB_v2
Preferred
No
Name
Arsenic(II) sulfide, 95%
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID10923397
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID10923397
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diarsane-1,2-dithione
Role
alias
Source
itcmdb_public
Preferred
No
Name
Diarsane-1,2-dithione
Role
alias
Source
HERB_v2
Preferred
No
Name
Realgar (AsS)
Role
alias
Source
HERB_v2
Preferred
No
Name
Realgar (AsS)
Role
alias
Source
itcmdb_public
Preferred
No
Name
20.解毒杀虫燥湿止痒药(8-8)
Role
level1_name
Source
TCMBank
Preferred
No
Name
parasites destroying
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(As2S2)雄黄Realgar12044-30-31303-32-8Arsenic(II) sulfideArsenic(II) sulfide, 95%DTXSID10923397Diarsane-1,2-dithioneRealgar (AsS)20.解毒杀虫燥湿止痒药(8-8)parasites destroying
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN017021
Tcmid
23342
Sym Map
SMIT22432
Pub Chem
3627253
Tcmbank
TCMBANKIN020881TCMBANKIN028551
Itcmdb Generated
ITX-INGREDIENT-407BB096E2F0ITX-INGREDIENT-F5DD36EFDD69
Attributes
Merged source attributes and domain-specific metadata.
Ic
0
Jx
0.92531
Jy
0.83001
Bic
0
Cic
1
Phi
0
Sic
0
Log D
1.771
Sc 0
2
Sc 1
1
Sc 2
0
Type
Other ingredients
Alog P
1.771
Chi 0
2
Chi 1
1
Chi 2
0
In Ch I
InChI=1S/As2S2/c3-1-2-4
Mol Wt
213.978
Pmi X
0
Energy
0.04
Sc 3 C
0
Sc 3 P
0
Smiles
[AsH2]S[H]
Zagreb
2
37 Flag
37
Chi 3 C
0
Chi 3 P
0
Chi V 0
4.34164
Chi V 1
4.02492
Chi V 2
0
C Count
0
Kappa 1
2
Kappa 2
0
Kappa 3
0
Mol Log P
0.5347999999999999
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
1
Version
v2
Alog P Mr
10.479
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.37095
In Ch Ikey
KKPLQJMNSIUAFP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
雄黄
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
0
E Adj Mag
0
Hba Count
0
Hbd Count
0
Iac Total
6.85475
Jurs Rasa
1
Jurs Rncg
1
Jurs Rncs
84.9287
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
176.249
Jurs Tasa
176.249
Jurs Tpsa
0
Num Atoms
2
Num Bonds
1
Num Rings
0
Shadow Xy
16.3639
Shadow Xz
16.3639
Shadow Yz
9.44268
Shadow Nu
1.59189
V Adj Equ
4
V Adj Mag
2
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/雄黄/Structure/(As2S2).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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
2.34999
Kappa 2 Am
0
Kappa 3 Am
0
Num Hdonors
0
Num Chains
1
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
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
6.39127
Jurs Dpsa 3
9.73589
Jurs Fnsa 1
0.48186
Jurs Fnsa 2
-0.05524
Jurs Fnsa 3
-0.05524
Jurs Fpsa 1
0.51813
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
84.9287
Jurs Pnsa 2
-9.7359
Jurs Pnsa 3
-9.7359
Jurs Ppsa 1
91.32
Jurs Ppsa 3
0
Jurs Wnsa 1
14.9686
Jurs Wnsa 2
-1.71594
Jurs Wnsa 3
-1.71594
Jurs Wpsa 1
16.095
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Realgar
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
Admet Psa 2 D
0
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
0
Es Count Ss O
0
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
0
Num H Donors
1
Admet Alog P98
0.303
Admet Ext Ppb
-3.89812
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
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
2
Num Fragments
1
Num Hydrogens
3
Num Ring Bonds
0
Organic Count
1
Rad Of Gyration
0.798
Shadow Xyfrac
0.75087
Shadow Xzfrac
0.75087
Shadow Yzfrac
0.68975
Strain Energy
0.04
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
109.917
Molecular Sasa
175.1
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.89
Shadow Ylength
3.7
Shadow Zlength
3.7
Level1 Name En
parasites destroying
Admet Bbb Level
4
Isomeric Smiles
S=[As][As]=S
Molecular Savol
165.861
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.0113
Admet Solubility
-0.08
Canonical Smiles
S=[As][As]=S
Herb Alias Names
Arsenic(II) sulfideRealgar (AsS)12044-30-31303-32-8Diarsane-1,2-dithioneArsenic(II) sulfide, 95%DTXSID10923397
Minimized Energy
0
Molecular Volume
50.42
Molecular Weight
110.01
Num Macro Chains
0
Molecular Formula
AsH3S
Molecular Formula
As2S2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
2
Num Explicit Bonds
1
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
84.6087
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
2.3
Admet Ext Hepatotoxic
-0.74645
Admet Unknown Alog P98
1
Molecular Surface Area
77.34
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
38.79
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.483
Admet Ext Ppb Applicability#Md
9.07871
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.8242
Admet Ext Ppb Applicability#Mdpvalue
0.995429
Molecular Fractional Polar Surface Area
0.501
Admet Ext Hepatotoxic Applicability#Md
6.89069
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.030516
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.997259