Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Trial: 1Herb: 1Ingredient: 1Meta-analysis: 2Target: 12Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27274
- Core Entity Id
- 33500
- Source Entity Count
- 1
- Preferred Name
- Neh
- Name En
- Pubchem Id
- 134822125
- Smiles Canonical
- C(CS)N
- Molecular Formula
- C14H21NO
- Molecular Weight
- 219.3280
- Inchikey
- CWNKMHIETKEBCA-UHFFFAOYSA-N
- Inchi
- InChI=1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3
- Isomeric Smiles
- CCCCC(C(=O)C1=CC=CC=C1)NCC
- Cas Id
- 85404-16-6
- Ob Score
- 60.3268
- Mol Logp
- 3.0376
- Num H Donors
- 1
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.7140
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Neh
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
NEH
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Neh
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Neh
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Neh
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
02946_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
1-Aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
2-(ethylamino)-1-phenylhexan-1-one
Role
alias
Source
HERB_v2
Preferred
No
Name
2-(ethylamino)-1-phenylhexan-1-one
Role
alias
Source
itcmdb_public
Preferred
No
Name
301264_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
395064_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
395072_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
43031-21-6
Role
alias
Source
TCMBank
Preferred
No
Name
471208_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
668583_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
75-04-7
Role
alias
Source
TCMBank
Preferred
No
Name
802857-66-5
Role
alias
Source
HERB_v2
Preferred
No
Name
802857-66-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
85404-16-6
Role
alias
Source
TCMBank
Preferred
No
Name
85404-22-4
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-24228
Role
alias
Source
TCMBank
Preferred
No
Name
Aethylamine [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Aminoethane
Role
alias
Source
TCMBank
Preferred
No
Name
C00797
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 6261
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15862
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-834-7
Role
alias
Source
TCMBank
Preferred
No
Name
Ethanamine
Role
alias
Source
TCMBank
Preferred
No
Name
Ethyl-hex
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl-hex
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl-hexedrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl-hexedrone
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylamine [UN1036] [Flammable gas]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylamine solution
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylamine solution (72% or less)
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylamine, aqueous solution with not 70% ethylamine [UN2270] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Etilamina [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Etyloamina [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 803
Role
alias
Source
TCMBank
Preferred
No
Name
Hexanophenone, 2-(ethylamino)-
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexanophenone, 2-(ethylamino)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
InChI=1/C2H7N/c1-2-3/h2-3H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
Monoethylamine
Role
alias
Source
TCMBank
Preferred
No
Name
N-Ethylhexedrone
Role
alias
Source
HERB_v2
Preferred
No
Name
N-Ethylhexedrone
Role
alias
Source
itcmdb_public
Preferred
No
Name
QuadraPure Bis(ethylamine)
Role
alias
Source
TCMBank
Preferred
No
Name
QuadraPure EDA
Role
alias
Source
TCMBank
Preferred
No
Name
TAX3KSX6GY
Role
alias
Source
HERB_v2
Preferred
No
Name
TAX3KSX6GY
Role
alias
Source
itcmdb_public
Preferred
No
Name
UN1036
Role
alias
Source
TCMBank
Preferred
No
Name
UN2270
Role
alias
Source
TCMBank
Preferred
No
Name
c0920
Role
alias
Source
TCMBank
Preferred
No
Name
hexen
Role
alias
Source
HERB_v2
Preferred
No
Name
hexen
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
02946_FLUKA1-Aminoethane2-(ethylamino)-1-phenylhexan-1-one301264_ALDRICH395064_ALDRICH395072_ALDRICH43031-21-6471208_ALDRICH668583_ALDRICH75-04-7802857-66-585404-16-685404-22-4AI3-24228Aethylamine [German]AminoethaneC00797CCRIS 6261CHEBI:15862EINECS 200-834-7EthanamineEthyl-hexEthyl-hexedroneEthylamineEthylamine [UN1036] [Flammable gas]Ethylamine solutionEthylamine solution (72% or less)Ethylamine, aqueous solution with not 70% ethylamine [UN2270] [Flammable liquid]Etilamina [Italian]Etyloamina [Polish]HSDB 803Hexanophenone, 2-(ethylamino)-InChI=1/C2H7N/c1-2-3/h2-3H2,1HMonoethylamineN-EthylhexedroneQuadraPure Bis(ethylamine)QuadraPure EDATAX3KSX6GYUN1036UN2270c0920hexen
Cross References
Trusted external identifiers retained for this final record.
Cas
85404-16-6
Hit
C1273
Herb
HBIN036524
Npass
NPC326253
Tcmsp
MOL008891
Sym Map
SMIT10102
Pub Chem
1348221256058
Tcmbank
TCMBANKIN018488
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C14H21NO/c1-3-5-11-13(15-4-2)14(16)12-9-7-6-8-10-12/h6-10,13,15H,3-5,11H2,1-2H3
Mol Wt
219.328
Cas Id
85404-16-6
Smiles
C(CS)N
Mol Log P
3.037600000000001
Version
v1,v2
In Ch Ikey
CWNKMHIETKEBCA-UHFFFAOYSA-N
Ob Score
60.3267598560.3267660.327
Suppress
0
Num Hdonors
1
Drug Likeness
0.714
Num Hacceptors
2
Isomeric Smiles
CCCCC(C(=O)C1=CC=CC=C1)NCC
Molecule Weight
45.1
Canonical Smiles
CCCCC(C(=O)C1=CC=CC=C1)NCC
Herb Alias Names
N-EthylhexedroneN-ethyl-HexedronehexenEthyl-hexedroneEthyl-hexhex-enTAX3KSX6GY802857-66-52-(ethylamino)-1-phenylhexan-1-oneHexanophenone, 2-(ethylamino)-
Molecular Weight
45.08
Molecular Formula
C2H7N
Molecular Formula
C14H21NO
Num Rotatable Bonds
7