Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 7Links: 19
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1867
- Core Entity Id
- 5263
- Source Entity Count
- 1
- Preferred Name
- 2-ethylhexanol
- Name En
- Pubchem Id
- 6991979
- Smiles Canonical
- CCCCC(CC)CO
- Molecular Formula
- C8H18O
- Molecular Weight
- 130.2310
- Inchikey
- YIWUKEYIRIRTPP-MRVPVSSYSA-N
- Inchi
- InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3
- Isomeric Smiles
- CCCCC(CC)CO
- Cas Id
- 104-76-7
- Ob Score
- 26.1170
- Mol Logp
- 2.1951
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 5
- Drug Likeness
- 0.6050
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
(2R)-2-Ethylhexan-1-Ol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-Ethylhexan-1-Ol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
(2R)-2-ethylhexan-1-ol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-ethylhexan-1-ol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(2r)-2-ethylhexan-1-ol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
(2r)-2-ethylhexan-1-ol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Ethyl-Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-ethylhexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-ethylhexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
(R)-2-Ethylhexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-2-Ethylhexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(r)-2-ethylhexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(r)-2-ethylhexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexanol, 2-ethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexanol, 2-ethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexanol, 2-ethyl-, (R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexanol, 2-ethyl-, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
104-76-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
104-76-7
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ETHYL HEXANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ETHYL HEXANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ETHYL-1-HEXANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-ETHYL-1-HEXANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethyl-hexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethylhexyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethylhexyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
50373-29-0
Role
alias
Source
HERB_v2
Preferred
No
Name
50373-29-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID50426296
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID50426296
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylhexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Ethylhexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
FEMA No. 3151
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 3151
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL8420801
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL8420801
Role
alias
Source
itcmdb_public
Preferred
No
Name
YIWUKEYIRIRTPP-MRVPVSSYSA-N
Role
alias
Source
HERB_v2
Preferred
No
Name
YIWUKEYIRIRTPP-MRVPVSSYSA-N
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC01529451
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC01529451
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01529451
Role
alias
Source
itcmdb_public
Preferred
No
Name
xi-2-Ethyl-1-hexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
xi-2-Ethyl-1-hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Ethyl-1-Hex-Anol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Ethyl-1-hex-anol
Role
preferred
Source
TCMBank
Preferred
Yes
Aliases
Additional names normalized into the restored final schema.
(2R)-2-Ethylhexan-1-Ol2-Ethyl-Hexanol(R)-2-Ethylhexan-1-ol(r)-2-ethylhexanol1-Hexanol, 2-ethyl-1-Hexanol, 2-ethyl-, (R)-104-76-72-ETHYL HEXANOL2-ETHYL-1-HEXANOL2-Ethyl-hexan-1-ol2-Ethylhexan-1-ol2-Ethylhexyl alcohol50373-29-0DTXSID50426296EthylhexanolFEMA No. 3151SCHEMBL8420801YIWUKEYIRIRTPP-MRVPVSSYSA-NZINC01529451xi-2-Ethyl-1-hexanol2-Ethyl-1-Hex-Anol
Cross References
Trusted external identifiers retained for this final record.
Cas
104-76-7
Herb
HBIN005622HBIN006377HBIN005606HBIN005607
Npass
NPC222956NPC283682
Tcmid
24099336093361034353
Tcmsp
MOL003802
Sym Map
SMIT05820SMIT19588SMIT20621
Tcm Id
86538658
Pub Chem
69919797720
Tcmbank
TCMBANKIN032196TCMBANKIN060810
Etcm Ingredient
(2R)-2-ethylhexan-1-ol
Itcmdb Generated
ITX-INGREDIENT-9377837975F2ITX-INGREDIENT-D60BBC3A3DE7
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3InChI=1S/C8H18O/c1-3-5-6-8(4-2)7-9/h8-9H,3-7H2,1-2H3/t8-/m1/s1
Mol Wt
130.231
Cas Id
104-76-7
Smiles
CCCCC(CC)CO
Mol Log P
2.1951
Version
v1v1,v2
In Ch Ikey
YIWUKEYIRIRTPP-MRVPVSSYSA-NYIWUKEYIRIRTPP-UHFFFAOYSA-N
Ob Score
26.11726.1174035826.117404
Suppress
0
Num Hdonors
1
Drug Likeness
0.605
Num Hacceptors
1
Isomeric Smiles
CCCCC(CC)COCCCC[C@@H](CC)CO
Molecule Weight
130.229130.26
Canonical Smiles
CCCCC(CC)CO
Herb Alias Names
2-Ethylhexan-1-ol104-76-72-ETHYL-1-HEXANOL2-Ethylhexyl alcohol1-Hexanol, 2-ethyl-Ethylhexanol2-ETHYL HEXANOLFEMA No. 3151xi-2-Ethyl-1-hexanol
Molecular Weight
130.140
Molecular Weight
130.23
Molecule Formula
C8H18O
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Molecular Formula
C8H18O
Num Rotatable Bonds
5
Fda Maximum Daily Dose (Fdamdd)
0.032
Quantitative Estimate Of Drug Likeness（Qed）
0.605