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Herb: 12Ingredient: 1Meta-analysis: 3Reference: 1Target: 12Links: 28
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 35319
- Core Entity Id
- 42446
- Source Entity Count
- 1
- Preferred Name
- Trimethylamine
- Name En
- Pubchem Id
- 1146
- Smiles Canonical
- CN(C)C
- Molecular Formula
- C3H9N
- Molecular Weight
- 59.1120
- Inchikey
- GETQZCLCWQTVFV-UHFFFAOYSA-N
- Inchi
- InChI=1S/C3H9N/c1-4(2)3/h1-3H3
- Isomeric Smiles
- CN(C)C
- Cas Id
- 75-50-3
- Ob Score
- 59.9790
- Mol Logp
- 0.1778
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.3840
- Polar Surface Area
- 3.2400
- Molecular Volume
- 66.5400
- Alogp
- 0.3200
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Trimethylamine
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Trimethylamine
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Trimethylamine
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Trimethylamine
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Trimethylamine
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
CHUAN XIONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Chuanxiong (WaIIich Ligusticum)
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(CH3)3N
Role
alias
Source
itcmdb_public
Preferred
No
Name
(CH3)3N
Role
alias
Source
HERB_v2
Preferred
No
Name
75-50-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
75-50-3
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylmethaneamine
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylmethaneamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3241
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3241
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA Number 3241
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA Number 3241
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanamine, N,N-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanamine, N,N-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethylmethanamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
N,N-dimethylmethanamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Trimethylamine
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Trimethylamine
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylamin
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylamin
Role
alias
Source
HERB_v2
Preferred
No
Name
全蝎Scorpion
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylamine hydrochloride
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
593-81-7
Role
alias
Source
HERB_v2
Preferred
No
Name
HEGZADESIL
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanamine, N,N-dimethyl-, hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
N,N-dimethylmethanamine hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
TRIMETHYLAMMONIUM CHLORIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylamine HCl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Trimethylamine monohydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
Trimethylamine, hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Name
hydrochloride
Role
alias
Source
HERB_v2
Preferred
No
Aliases
Additional names normalized into the restored final schema.
川芎CHUAN XIONGChuanxiong (WaIIich Ligusticum)(CH3)3N75-50-3DimethylmethaneamineFEMA No. 3241FEMA Number 3241Methanamine, N,N-dimethyl-N,N-dimethylmethanamineN-TrimethylamineTrimethylamin全蝎ScorpionTrimethylamine hydrochloride593-81-7HEGZADESILMethanamine, N,N-dimethyl-, hydrochlorideN,N-dimethylmethanamine hydrochlorideTRIMETHYLAMMONIUM CHLORIDETrimethylamine HClTrimethylamine monohydrochlorideTrimethylamine, hydrochloridehydrochloride
Cross References
Trusted external identifiers retained for this final record.
Cas
75-50-3
Herb
HBIN046495HBIN047124
Npass
NPC246534
Tcmid
21923
Tcmsp
MOL002156
Sym Map
SMIT04454SMIT18037
Pub Chem
114610313079
Tcmbank
TCMBANKIN057476TCMBANKIN061283
Etcm Ingredient
Trimethylamine
Itcmdb Generated
ITX-INGREDIENT-A6DB93AB43D0ITX-INGREDIENT-B8EE8609A0B3
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.81127
Jx
2.16835
Jy
2.3685
Bic
0.51185
Cic
1.18872
Phi
1.28485
Sic
0.40563
Log D
-1.178
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients
Alog P
0.32
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C3H9N/c1-4(2)3/h1-3H3
Mol Wt
59.11199999999999
Pmi X
6.14884
Cas Id
75-50-3
Energy
0.75
Sc 3 C
1
Sc 3 P
0
Smiles
N(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
Zagreb
12
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
3.44721
Chi V 1
1.34164
Chi V 2
1.34164
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
0.1778
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.988
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
0
Dipole Z
-0.00001
Iac Mean
1.14011
In Ch Ikey
GETQZCLCWQTVFV-UHFFFAOYSA-N
Is Chiral
0
Ob Score
59.979
Suppress
0
Tcm Name
川芎
Chi V 3 C
0.44721
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
14.8215
Jurs Rasa
0.95411
Jurs Rncg
0.88257
Jurs Rncs
7.9144
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0.04588
Jurs Sasa
195.426
Jurs Tasa
186.458
Jurs Tpsa
8.96744
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
20.8876
Shadow Xz
14.7994
Shadow Yz
15.8417
Shadow Nu
1.55025
Tcm Name2
CHUAN XIONG
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/2003_3d_all/8603.mol2
Reference
2
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
3.96
Kappa 2 Am
1.29783
Kappa 3 Am
0
Num Hdonors
0
Num Chains
2
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
6
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
2
Jurs Dpsa 1
-195.426
Jurs Dpsa 3
5.38102
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.35372
Jurs Fnsa 3
-0.02754
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
195.426
Jurs Pnsa 2
-69.1247
Jurs Pnsa 3
-5.38103
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
38.1912
Jurs Wnsa 2
-13.5087
Jurs Wnsa 3
-1.05159
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Chuanxiong (WaIIich Ligusticum)
Admet Psa 2 D
3.352
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
1
Num H Donors
0
Admet Alog P98
0.32
Admet Ext Ppb
-3.11511
Drug Likeness
0.384
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
1
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
9
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
0.96764
Shadow Xyfrac
0.65714
Shadow Xzfrac
0.7218
Shadow Yzfrac
0.72982
Strain Energy
0.75
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
59.0735
Molecular Sasa
224.614
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.47942
Shadow Ylength
5.80087
Shadow Zlength
3.74189
Admet Bbb Level
4
Isomeric Smiles
CN(C)C
Molecular Savol
192.421
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.8243
Admet Solubility
-0.453
Canonical Smiles
CN(C)C
Herb Alias Names
N,N-dimethylmethanamine75-50-3Methanamine, N,N-dimethyl-N-TrimethylamineDimethylmethaneamineTrimethylamin(CH3)3NFEMA No. 3241FEMA Number 3241
Minimized Energy
0
Molecular Weight
59.070
Molecular Volume
66.54
Molecular Weight
59.1103
Num Macro Chains
0
Molecular Formula
C3H9N
Molecular Formula
C3H9N
Molecular Formula
C3H9N
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
11.7765
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.641
Admet Ext Hepatotoxic
-2.16361
Admet Unknown Alog P98
0
Molecular Surface Area
105.95
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
1
Molecular Polar Surface Area
3.24
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.052
Admet Ext Ppb Applicability#Md
9.42304
Fda Maximum Daily Dose (Fdamdd)
0.045
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
12.2119
Admet Ext Ppb Applicability#Mdpvalue
0.982739
Molecular Fractional Polar Surface Area
0.03
Admet Ext Hepatotoxic Applicability#Md
6.94821
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.001856
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.996454
Quantitative Estimate Of Drug Likeness（Qed）
0.384