Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 2Links: 5
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 18711
- Core Entity Id
- 23976
- Source Entity Count
- 1
- Preferred Name
- Ethyl fumarate
- Name En
- Pubchem Id
- 5358902
- Smiles Canonical
- CCOC(=O)C=CC(=O)[O-]
- Molecular Formula
- C6H8O4
- Molecular Weight
- 144.1260
- Inchikey
- XLYMOEINVGRTEX-ONEGZZNKSA-N
- Inchi
- InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
- Isomeric Smiles
- CCOC(=O)/C=C/C(=O)O
- Cas Id
- Ob Score
- Mol Logp
- 0.1903
- Num H Donors
- 1
- Num H Acceptors
- 3
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4530
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Ethyl Fumarate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Ethyl fumarate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Ethyl fumarate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
ethyl fumarate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2E)-4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
(2E)-4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
(E)-4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
2459-05-4
Role
alias
Source
HERB_v2
Preferred
No
Name
2459-05-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-ethoxy-4-oxobut-2-enoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethyl hydrogen fumarate
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethyl hydrogen fumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Fumaric acid monoethyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
Fumaric acid monoethyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
Monoethyl fumarate
Role
alias
Source
HERB_v2
Preferred
No
Name
Monoethyl fumarate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(2E)-4-ethoxy-4-oxobut-2-enoic acid(E)-4-ethoxy-4-oxobut-2-enoic acid2459-05-44-ethoxy-4-oxobut-2-enoic acidEthyl hydrogen fumarateFumaric acid monoethyl esterMonoethyl fumarate
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN025917HBIN035674
Npass
NPC41409
Tcmid
3327233273
Sym Map
SMIT23861
Pub Chem
53589025878225
Tcmbank
TCMBANKIN061248
Itcmdb Generated
ITX-INGREDIENT-A42267F10F02
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8O4/c1-2-10-6(9)4-3-5(7)8/h3-4H,2H2,1H3,(H,7,8)/b4-3+
Mol Wt
144.126
Smiles
CCOC(=O)C=CC(=O)[O-]
Mol Log P
0.1903
Version
v2
In Ch Ikey
XLYMOEINVGRTEX-ONEGZZNKSA-N
Suppress
0
Num Hdonors
1
Drug Likeness
0.453
Num Hacceptors
3
Isomeric Smiles
CCOC(=O)/C=C/C(=O)O
Canonical Smiles
CCOC(=O)C=CC(=O)O
Herb Alias Names
Monoethyl fumarate2459-05-4Fumaric acid monoethyl ester(E)-4-ethoxy-4-oxobut-2-enoic acidmono-Ethyl fumarateEthyl hydrogen fumarate4-ethoxy-4-oxobut-2-enoic acidFumaric acid, monoethyl ester(2E)-4-ethoxy-4-oxobut-2-enoic acid
Molecular Weight
143.12 g/mol
Molecular Formula
C6H7O4-
Molecular Formula
C6H8O4
Num Rotatable Bonds
3