Relationship Network
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Herb: 10Ingredient: 1Target: 2Links: 12
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1903
- Core Entity Id
- 5302
- Source Entity Count
- 1
- Preferred Name
- 2-hexanol
- Name En
- Pubchem Id
- 12297
- Smiles Canonical
- CCCCC(C)O
- Molecular Formula
- C6H14O
- Molecular Weight
- 102.1770
- Inchikey
- QNVRIHYSUZMSGM-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
- Isomeric Smiles
- CCCCC(C)O
- Cas Id
- Ob Score
- Mol Logp
- 1.5574
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.5730
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Hexanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
红花
Role
TCM_name
Source
TCMBank
Preferred
No
Name
HONG HUA
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Safflower
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-2-Hexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
(+/-)-2-Hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2S)-2-hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(2S)-2-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-hexan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(2S)-hexan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-2-Hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-2-Hexanol, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-2-Hexanol, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-(+)-2-Hexanol, ChiPros(R), produced by BASF, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
(S)-(+)-2-Hexanol, ChiPros(R), produced by BASF, 98%
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-hexan-2-ol
Role
alias
Source
TCMBank
Preferred
No
Name
(S)-hexan-2-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
(s)-2-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
019H780
Role
alias
Source
SymMap_v2
Preferred
No
Name
019H780
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexanol #
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexanol #
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Hexanol, (2S)-
Role
alias
Source
SymMap_v2
Preferred
No
Name
2-Hexanol, (2S)-
Role
alias
Source
TCMBank
Preferred
No
Name
2-Hexyl Alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexyl Alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hydroxyhexane
Role
alias
Source
HERB_v2
Preferred
No
Name
52019-78-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
52019-78-0
Role
alias
Source
TCMBank
Preferred
No
Name
626-93-7
Role
alias
Source
HERB_v2
Preferred
No
Name
626-93-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
9CDT0V6T4P
Role
alias
Source
HERB_v2
Preferred
No
Name
9CDT0V6T4P
Role
alias
Source
itcmdb_public
Preferred
No
Name
A828887
Role
alias
Source
SymMap_v2
Preferred
No
Name
A828887
Role
alias
Source
TCMBank
Preferred
No
Name
AC1LCVNI
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1LCVNI
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-32043
Role
alias
Source
TCMBank
Preferred
No
Name
AJ-32043
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006341289
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006341289
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM36162
Role
alias
Source
TCMBank
Preferred
No
Name
BDBM36162
Role
alias
Source
SymMap_v2
Preferred
No
Name
Butyl methyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl methyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
CJ-30482
Role
alias
Source
TCMBank
Preferred
No
Name
CJ-30482
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1H4208
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK1H4208
Role
alias
Source
TCMBank
Preferred
No
Name
DB-016694
Role
alias
Source
TCMBank
Preferred
No
Name
DB-016694
Role
alias
Source
SymMap_v2
Preferred
No
Name
DB-016765
Role
alias
Source
TCMBank
Preferred
No
Name
DB-016765
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH932553
Role
alias
Source
SymMap_v2
Preferred
No
Name
FCH932553
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0605317
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0605317
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00004585
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD00004585
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00065955
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00065955
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-003-935-837
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-003-935-837
Role
alias
Source
TCMBank
Preferred
No
Name
OR304042
Role
alias
Source
TCMBank
Preferred
No
Name
OR304042
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem6732
Role
alias
Source
SymMap_v2
Preferred
No
Name
PubChem6732
Role
alias
Source
TCMBank
Preferred
No
Name
QNVRIHYSUZMSGM-LURJTMIESA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
QNVRIHYSUZMSGM-LURJTMIESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL566846
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL566846
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-172678
Role
alias
Source
TCMBank
Preferred
No
Name
TC-172678
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-9CDT0V6T4P component QNVRIHYSUZMSGM-LURJTMIESA-N
Role
alias
Source
TCMBank
Preferred
No
Name
UNII-9CDT0V6T4P component QNVRIHYSUZMSGM-LURJTMIESA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1850485
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC1850485
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZX-RL004863
Role
alias
Source
TCMBank
Preferred
No
Name
ZX-RL004863
Role
alias
Source
SymMap_v2
Preferred
No
Name
hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
hexan-2-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-C4H9CH(OH)CH3
Role
alias
Source
HERB_v2
Preferred
No
Name
n-C4H9CH(OH)CH3
Role
alias
Source
itcmdb_public
Preferred
No
Name
Zinc01666986
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
ZINC01666986
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2R)-2-hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2R)-hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
(R)-(-)-2-Hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
(R)-(−)-2-Hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
(R)-hexan-2-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Hexanol, (2R)-
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Hexanol, (R)-
Role
alias
Source
HERB_v2
Preferred
No
Name
26549-24-6
Role
alias
Source
itcmdb_public
Preferred
No
Name
340308_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00065954
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
红花HONG HUASafflower(+/-)-2-Hexanol(2S)-2-hexanol(2S)-hexan-2-ol(S)-(+)-2-Hexanol(S)-(+)-2-Hexanol, 98%(S)-(+)-2-Hexanol, ChiPros(R), produced by BASF, 98%(S)-hexan-2-ol(s)-2-hexanol019H7802-Hexanol #2-Hexanol, (2S)-2-Hexyl Alcohol2-Hydroxyhexane52019-78-0626-93-79CDT0V6T4PA828887AC1LCVNIAJ-32043AKOS006341289BDBM36162Butyl methyl carbinolCJ-30482CTK1H4208DB-016694DB-016765FCH932553FT-0605317MFCD00004585MFCD00065955MolPort-003-935-837OR304042PubChem6732QNVRIHYSUZMSGM-LURJTMIESA-NSCHEMBL566846TC-172678UNII-9CDT0V6T4P component QNVRIHYSUZMSGM-LURJTMIESA-NZINC1850485ZX-RL004863hexan-2-oln-C4H9CH(OH)CH3Zinc01666986(2R)-2-hexanol(2R)-hexan-2-ol(R)-(-)-2-Hexanol(R)-(−)-2-Hexanol(R)-hexan-2-ol2-Hexanol, (2R)-2-Hexanol, (R)-26549-24-6340308_ALDRICHMFCD00065954
Cross References
Trusted external identifiers retained for this final record.
Cas
626-93-7
Herb
HBIN005675HBIN048937
Npass
NPC286627NPC293488
Tcmid
9514
Tcmsp
MOL002743
Sym Map
SMIT15751SMIT04932
Pub Chem
122976380976993810
Tcmbank
TCMBANKIN046028TCMBANKIN009262
Etcm Ingredient
2-Hexanol
Itcmdb Generated
ITX-INGREDIENT-01A2316F2DD0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H14O/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3
Mol Wt
102.177
Smiles
CCCCC(C)O
Mol Log P
1.5574
Version
v1,v2
In Ch Ikey
QNVRIHYSUZMSGM-UHFFFAOYSA-N
Suppress
0
Tcm Name
红花
Tcm Name2
HONG HUA
Mol2 Path
/TCM_database/2007_3d_all/09515.mol2
Reference
660
Num Hdonors
1
Tcm Name En
Safflower
Drug Likeness
0.573
Num Hacceptors
1
Isomeric Smiles
CCCCC(C)O
Molecule Weight
102.2
Canonical Smiles
CCCCC(C)O
Herb Alias Names
hexan-2-ol626-93-72-Hydroxyhexane2-Hexyl Alcohol(+/-)-2-HexanolButyl methyl carbinolMFCD00004585n-C4H9CH(OH)CH39CDT0V6T4P
Molecular Weight
102.100
Molecular Weight
102.17 g/mol
Molecule Formula
C6H14O
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.042
Quantitative Estimate Of Drug Likeness（Qed）
0.573