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Herb: 12Ingredient: 1Target: 4Links: 16
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 21450
- Core Entity Id
- 27028
- Source Entity Count
- 1
- Preferred Name
- Hexanol
- Name En
- Pubchem Id
- 57349101
- Smiles Canonical
- CCCCCCO
- Molecular Formula
- C6H14O
- Molecular Weight
- 102.1770
- Inchikey
- ZSIAUFGUXNUGDI-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
- Isomeric Smiles
- CCCCCCO
- Cas Id
- 25917-35-5
- Ob Score
- 22.0430
- Mol Logp
- 1.5590
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 4
- Drug Likeness
- 0.5340
- Polar Surface Area
- 20.2300
- Molecular Volume
- 103.9200
- Alogp
- 1.8830
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
N-Hexanol
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
1-Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-hexanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
N-Hexanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
N-hexanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
N-hexanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
n-hexanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
胡荽
Role
TCM_name
Source
TCMBank
Preferred
No
Name
荠菜;花椒
Role
TCM_name
Source
TCMBank
Preferred
No
Name
防风
Role
TCM_name
Source
TCMBank
Preferred
No
Name
FANG FENG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Capsella bursapastoris;Pricklyash peel
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Coriandrum sativum L.
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
Divaricate Saposhnikovia
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
1-Hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexanol, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, 99% 500ml
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, ReagentPlus(R), >=99.5% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, SAJ special grade, >=99.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, Vetec(TM) reagent grade, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, aluminum salt
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexanol, aluminum salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, aluminum salt (3:1)
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexanol, aluminum salt (3:1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, anhydrous, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, purum, >=98.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexanol, reagent grade, 98%
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hexyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hexyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxyhexane
Role
alias
Source
SymMap_v2
Preferred
No
Name
1-Hydroxyhexane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxyhexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-hydroxyhexyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
111-27-3
Role
alias
Source
HERB_v2
Preferred
No
Name
111-27-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
111-27-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
111-27-3 (Parent)
Role
alias
Source
SymMap_v2
Preferred
No
Name
111-27-3 (Parent)
Role
alias
Source
TCMBank
Preferred
No
Name
16481-78-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
220713-27-9
Role
alias
Source
SymMap_v2
Preferred
No
Name
23275-26-5
Role
alias
Source
TCMBank
Preferred
No
Name
23275-26-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
23275-26-5 (aluminum salt)
Role
alias
Source
SymMap_v2
Preferred
No
Name
25917-35-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
34623-61-5
Role
alias
Source
TCMBank
Preferred
No
Name
34623-61-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-01-00-01694 (Beilstein Handbook Reference)
Role
alias
Source
SymMap_v2
Preferred
No
Name
6CP2QER8GS
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2269986A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2272817A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2301919A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2305687A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2371805A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
81323-EP2380568A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
89674-EP2272842A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
89674-EP2292613A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
89674-EP2305033A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
A802334
Role
alias
Source
SymMap_v2
Preferred
No
Name
A802334
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1Q9T
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L4MRW
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L4MRW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q2WFM
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2WFN
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1C26M
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-08157
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS009031422
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-43058
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-16262
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alcohol C-6, Natural, Natural Hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Alcohol(C6)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aluminium tri(hexanolate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aluminium tri(hexanolate)
Role
alias
Source
TCMBank
Preferred
No
Name
Aluminum n-hexoxide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aluminum n-hexoxide
Role
alias
Source
TCMBank
Preferred
No
Name
Amylcarbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Amylcarbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Amylcarbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
BDBM9
Role
alias
Source
SymMap_v2
Preferred
No
Name
BIDD:ER0298
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 0969167
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6 alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6H13OH
Role
alias
Source
SymMap_v2
Preferred
No
Name
C6H14O
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-111-27-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:87393
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL14085
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-06648
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-28634
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK0H8215
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caproalcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caproic alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caproyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Caswell No. 482E
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_1931
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_21931
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_76410
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID3027825
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID3027825
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID8021931
Role
alias
Source
SymMap_v2
Preferred
No
Name
EBD2203383
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 203-852-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 245-546-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 245-546-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 203-852-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 245-546-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 245-546-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 247-346-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
EN300-19338
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPA Pesticide Chemical Code 079047
Role
alias
Source
SymMap_v2
Preferred
No
Name
EPAL 6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Exxal 6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Exxal 6 (Salt/Mix)
Role
alias
Source
SymMap_v2
Preferred
No
Name
F0001-0237
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA No. 2567
Role
alias
Source
SymMap_v2
Preferred
No
Name
FEMA Number 2567
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0607887
Role
alias
Source
SymMap_v2
Preferred
No
Name
Fatty alcohol(C6)
Role
alias
Source
SymMap_v2
Preferred
No
Name
HE2
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXANOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
HEXANOL
Role
alias
Source
HERB_v2
Preferred
No
Name
HEXANOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXANOL-CMPD
Role
alias
Source
SymMap_v2
Preferred
No
Name
HEXYL ALCOHOL, ACTIVE
Role
alias
Source
SymMap_v2
Preferred
No
Name
HMS3039L08
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 565
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexalcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexanol (VAN)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanol-(1)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanols
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexanols [UN2282] [Flammable liquid]
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Hexyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
Hexyl alcohol (natural)
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexyl alcohol, FCC, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexyl alcohol, aluminum salt
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hexyl alcohol, aluminum salt
Role
alias
Source
TCMBank
Preferred
No
Name
Hexyl alcohol, natural, >=98%, FCC, FG
Role
alias
Source
SymMap_v2
Preferred
No
Name
Hydroxyhexane
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-002549
Role
alias
Source
SymMap_v2
Preferred
No
Name
Jsp000849
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000W9Z
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC178E1L
Role
alias
Source
SymMap_v2
Preferred
No
Name
LMFA05000117
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-2366
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-4299150163
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00002982
Role
alias
Source
SymMap_v2
Preferred
No
Name
MLS001055374
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-779-716
Role
alias
Source
SymMap_v2
Preferred
No
Name
N-hexenol
Role
alias
Source
SymMap_v2
Preferred
No
Name
NATURAL HEXYL ALCOHOL
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00090949-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00090949-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00256385-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00258887-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NE10250
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 9254
Role
alias
Source
SymMap_v2
Preferred
No
Name
Nat.Hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
Pentylcarbinol
Role
alias
Source
SymMap_v2
Preferred
No
Name
RL00460
Role
alias
Source
SymMap_v2
Preferred
No
Name
RTR-002242
Role
alias
Source
SymMap_v2
Preferred
No
Name
S14-1473
Role
alias
Source
SymMap_v2
Preferred
No
Name
SBB059899
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-22734
Role
alias
Source
SymMap_v2
Preferred
No
Name
SCHEMBL1877
Role
alias
Source
SymMap_v2
Preferred
No
Name
SMR000677945
Role
alias
Source
SymMap_v2
Preferred
No
Name
ST51046167
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL282713
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-002242
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0032352
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_201335
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_302953
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tris(hexyloxy) aluminum
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tris(hexyloxy) aluminum
Role
alias
Source
TCMBank
Preferred
No
Name
UN 2282 (Salt/Mix)
Role
alias
Source
SymMap_v2
Preferred
No
Name
UN2282
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-6CP2QER8GS
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLN: Q6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Z955123546
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC1699882
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
aluminium(3+) ion tris(hexan-1-olate)
Role
alias
Source
TCMBank
Preferred
No
Name
aluminium(3+) ion tris(hexan-1-olate)
Role
alias
Source
SymMap_v2
Preferred
No
Name
aluminum 1-hexanolate
Role
alias
Source
SymMap_v2
Preferred
No
Name
aluminum 1-hexanolate
Role
alias
Source
TCMBank
Preferred
No
Name
aluminum hexan-1-olate
Role
alias
Source
TCMBank
Preferred
No
Name
aluminum hexan-1-olate
Role
alias
Source
SymMap_v2
Preferred
No
Name
aluminum trihexan-1-olate
Role
alias
Source
TCMBank
Preferred
No
Name
aluminum trihexan-1-olate
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-C6H13OH
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexan-1-ol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexanol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Hexyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Hexyl alcohol
Role
alias
Source
SymMap_v2
Preferred
No
Name
n-Hexyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1.解表药(28-28)
Role
level1_name
Source
TCMBank
Preferred
No
Name
4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
exterior-releasing medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
1.发散风寒药(16-16)
Role
level2_name
Source
TCMBank
Preferred
No
Name
water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
wind-cold-dispersing
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-HexanolN-Hexanol胡荽荠菜;花椒防风FANG FENGZanthoxylum schinifoliumCapsella bursapastoris;Pricklyash peelCoriandrum sativum L.Divaricate Saposhnikovia1-Hexanol, 98%1-Hexanol, 99% 500ml1-Hexanol, ReagentPlus(R), >=99.5% (GC)1-Hexanol, SAJ special grade, >=99.0%1-Hexanol, Vetec(TM) reagent grade, 98%1-Hexanol, aluminum salt1-Hexanol, aluminum salt (3:1)1-Hexanol, analytical standard1-Hexanol, anhydrous, >=99%1-Hexanol, purum, >=98.0% (GC)1-Hexanol, reagent grade, 98%1-Hexyl alcohol1-Hydroxyhexane1-hydroxyhexyl111-27-3111-27-3 (Parent)16481-78-0220713-27-923275-26-523275-26-5 (aluminum salt)25917-35-534623-61-54-01-00-01694 (Beilstein Handbook Reference)6CP2QER8GS81323-EP2269986A181323-EP2272817A181323-EP2301919A181323-EP2305687A181323-EP2371805A181323-EP2380568A189674-EP2272842A189674-EP2292613A189674-EP2305033A1A802334AC1L1Q9TAC1L4MRWAC1Q2WFMAC1Q2WFNACMC-1C26MAI3-08157AKOS009031422AN-43058ANW-16262Alcohol C-6, Natural, Natural HexanolAlcohol(C6)Aluminium tri(hexanolate)Aluminum n-hexoxideAmylcarbinolBDBM9BIDD:ER0298BRN 0969167C6 alcoholC6H13OHC6H14OCAS-111-27-3CHEBI:87393CHEMBL14085CJ-06648CJ-28634CTK0H8215CaproalcoholCaproic alcoholCaproyl alcoholCaswell No. 482EDSSTox_CID_1931DSSTox_GSID_21931DSSTox_RID_76410DTXSID3027825DTXSID8021931EBD2203383EC 203-852-3EC 245-546-2EINECS 203-852-3EINECS 245-546-2EINECS 247-346-0EN300-19338EPA Pesticide Chemical Code 079047EPAL 6Exxal 6Exxal 6 (Salt/Mix)F0001-0237FEMA No. 2567FEMA Number 2567FT-0607887Fatty alcohol(C6)HE2HEXANOL-CMPDHEXYL ALCOHOL, ACTIVEHMS3039L08HSDB 565HexalcoholHexan-1-olHexanol (VAN)Hexanol-(1)HexanolsHexanols [UN2282] [Flammable liquid]Hexyl alcoholHexyl alcohol (natural)Hexyl alcohol, FCC, FGHexyl alcohol, aluminum saltHexyl alcohol, natural, >=98%, FCC, FGHydroxyhexaneInChI=1/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1HJ-002549Jsp000849KS-00000W9ZKSC178E1LLMFA05000117LS-2366MCULE-4299150163MFCD00002982MLS001055374MolPort-001-779-716N-hexenolNATURAL HEXYL ALCOHOLNCGC00090949-01NCGC00090949-02NCGC00256385-01NCGC00258887-01NE10250NSC 9254Nat.HexanolPentylcarbinolRL00460RTR-002242S14-1473SBB059899SC-22734SCHEMBL1877SMR000677945ST51046167STL282713TR-002242TRA0032352Tox21_201335Tox21_302953Tris(hexyloxy) aluminumUN 2282 (Salt/Mix)UN2282UNII-6CP2QER8GSWLN: Q6Z955123546ZINC1699882ZSIAUFGUXNUGDI-UHFFFAOYSA-Naluminium(3+) ion tris(hexan-1-olate)aluminum 1-hexanolatealuminum hexan-1-olatealuminum trihexan-1-olaten-C6H13OHn-Hexan-1-oln-Hexyl alcohol1.解表药(28-28)4.利水渗湿药(27-27)dampness-resolving medicinalexterior-releasing medicinal1.利水消肿药(11-11)1.发散风寒药(16-16)water-draining and swelling-dispersing medicinalwind-cold-dispersing
Cross References
Trusted external identifiers retained for this final record.
Cas
111-27-325917-35-5
Herb
HBIN002584HBIN029332HBIN036888
Npass
NPC275462NPC305078
Tcmid
2320024614343969513
Tcmsp
MOL000667
Sym Map
SMIT00419SMIT02210SMIT15750
Tcm Id
2322
Pub Chem
573491018103
Tcmbank
TCMBANKIN001203TCMBANKIN036280TCMBANKIN050585TCMBANKIN056076TCMBANKIN061194
Etcm Ingredient
1-hexanol
Itcmdb Generated
ITX-INGREDIENT-1D2F795EF0CFITX-INGREDIENT-333BF982EBC4ITX-INGREDIENT-866DC14C38FAITX-INGREDIENT-953928427B7B
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.55665
Jx
2.40751
Jy
2.4605
Bic
0.60219
Cic
1.25069
Phi
5.92594
Sic
0.55449
Log D
1.883
Sc 0
7
Sc 1
6
Sc 2
5
Type
Other ingredients
Alog P
1.883
Chi 0
5.53553
Chi 1
3.41421
Chi 2
2.06066
In Ch I
InChI=1S/C6H14O/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
Mol Wt
102.177
Pmi X
2.84422.845112.84541
Cas Id
25917-35-5
Energy
0.17
Sc 3 C
0
Sc 3 P
4
Smiles
C([H])([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]C([H])([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H]CCCCCCOCCCCCC[O-].CCCCCC[O-].CCCCCC[O-].[Al]O([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
Zagreb
22
37 Flag
37
Chi 3 C
0
Chi 3 P
1.2071
Chi V 0
4.98274
Chi V 1
3.02333
Chi V 2
1.78426
C Count
6
Kappa 1
7
Kappa 2
6
Kappa 3
6
Mol Log P
1.559
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
31.336
Chi 3 Ch
0
Dipole X
0.357690.357730.35776
Dipole Y
0.27210.272110.27218
Dipole Z
-0.00018-0.00026-0.00032
Iac Mean
1.11552
In Ch Ikey
ZSIAUFGUXNUGDI-UHFFFAOYSA-N
Is Chiral
0
Ob Score
22.04296422.0429644422.043
Suppress
0
Tcm Name
胡荽荠菜;花椒防风
Admet Bbb
0.099
Chi V 3 C
0
Chi V 3 P
1.01166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
30.6866
E Adj Mag
33.2193
Hba Count
0
Hbd Count
1
Iac Total
23.4259
Jurs Rasa
0.802510.80315
Jurs Rncg
0.60754
Jurs Rncs
32.548132.6783
Jurs Rpcg
1
Jurs Rpcs
36.4705
Jurs Rpsa
0.196840.19748
Jurs Sasa
272.154272.369
Jurs Tasa
218.581
Jurs Tpsa
53.573153.7874
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
34.819734.822134.8222
Shadow Xz
29.334429.33829.3381
Shadow Yz
10.785810.787610.7879
Shadow Nu
3.137123.137193.13752
Tcm Name2
FANG FENGZanthoxylum schinifolium
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/1.解表药(28-28)/1.发散风寒药(16-16)/胡荽/structure/hexanol.mol2/TCM_database/2003_3d_all/3832.mol2/TCM_database/4.利水渗湿药(27-27)/1.利水消肿药(11-11)/荠菜/structure/hexanol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.449460.449470.44948
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
8.292
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
6.96
Kappa 2 Am
5.95999
Kappa 3 Am
5.96
Num Hdonors
1
Num Chains
1
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
2.164
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-199.213-199.428
Jurs Dpsa 3
32.731832.8167
Jurs Fnsa 1
0.865990.86609
Jurs Fnsa 2
-0.56478-0.56485
Jurs Fnsa 3
-0.11449-0.11471
Jurs Fpsa 1
0.13390.134
Jurs Fpsa 2
0.00578
Jurs Fpsa 3
0.00578
Jurs Pnsa 1
235.684235.898
Jurs Pnsa 2
-153.707-153.847
Jurs Pnsa 3
-31.1571-31.2419
Jurs Ppsa 1
36.4705
Jurs Ppsa 3
1.57475
Jurs Wnsa 1
64.142464.2512
Jurs Wnsa 2
-41.832-41.903
Jurs Wnsa 3
-8.47953-8.50933
Jurs Wpsa 1
9.925599.9334
Jurs Wpsa 3
0.428570.42891
Num Pi Bonds
0
Tcm Name En
Capsella bursapastoris;Pricklyash peelCoriandrum sativum L.Divaricate Saposhnikovia
Level1 Name
1.解表药(28-28)4.利水渗湿药(27-27)
Level2 Name
1.利水消肿药(11-11)1.发散风寒药(16-16)
Admet Psa 2 D
20.815
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
1
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
5.043
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
1
Admet Alog P98
1.883
Admet Ext Ppb
-1.79016
Drug Likeness
0.534
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
1
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
14
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.352162.35218
Shadow Xyfrac
0.74831
Shadow Xzfrac
0.80864
Shadow Yzfrac
0.72727
Strain Energy
0.49
Es Count Ss Ch2
5
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
102.104
Molecular Sasa
302.063
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.668510.6686
Shadow Ylength
4.36154.361754.36181
Shadow Zlength
3.400293.400683.40072
Level1 Name En
dampness-resolving medicinalexterior-releasing medicinal
Level2 Name En
water-draining and swelling-dispersing medicinalwind-cold-dispersing
Admet Bbb Level
1
Isomeric Smiles
CCCCCCO
Molecular Savol
257.825
Molecule Weight
102.176102.2
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.828396
Admet Solubility
-1.027
Canonical Smiles
CCCCCCO
Herb Alias Names
Hexan-1-olHexyl alcohol111-27-3HEXANOLn-Hexanoln-Hexyl alcoholAmylcarbinol1-Hydroxyhexane1-Hexyl alcohol
Minimized Energy
-0.32
Molecular Weight
102.100
Molecular Volume
103.92
Molecular Weight
102.17102.17 g/mol102.175
Molecule Formula
C6H14O
Num Macro Chains
0
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Molecular Formula
C6H14O
Num Rotatable Bonds
4
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
4
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.45
Admet Ext Hepatotoxic
-7.7563
Admet Unknown Alog P98
0
Molecular Surface Area
140.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
4
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
20.23
Admet Ext Cyp2 D6#Prediction
1
Molecular Fractional Polar Sasa
0.172
Admet Ext Ppb Applicability#Md
8.65377
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
9.58325
Admet Ext Ppb Applicability#Mdpvalue
0.999377
Molecular Fractional Polar Surface Area
0.144
Admet Ext Hepatotoxic Applicability#Md
5.39439
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.20559
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.534