Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
Click a node to open it in a new tab
Herb: 12Ingredient: 1Target: 1Links: 13
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 27845
- Core Entity Id
- 34133
- Source Entity Count
- 1
- Preferred Name
- Nonanol
- Name En
- Pubchem Id
- 18938
- Smiles Canonical
- CCCCCCCCCO
- Molecular Formula
- C9H20O
- Molecular Weight
- 144.2580
- Inchikey
- ZWRUINPWMLAQRD-UHFFFAOYSA-N
- Inchi
- InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
- Isomeric Smiles
- CCCCCCCCCO
- Cas Id
- 143-08-8
- Ob Score
- 33.1940
- Mol Logp
- 2.7293
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 7
- Drug Likeness
- 0.5450
- Polar Surface Area
- 20.2300
- Molecular Volume
- 146.1100
- Alogp
- 3.2510
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
1-Nonanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
1-nonanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1-nonanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-nonanol
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
1-nonanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Nonanol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Nonanol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Nonyl alcohol
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Nonyl alcohol
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
nonanol
Role
preferred
Source
TCMBank
Preferred
Yes
Name
鱼腥草;花椒;荠菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Zanthoxylum schinifolium
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Houttuynia cordata;Pricklyash peel;Capsella bursapastoris
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(+/-)-3,5,5-Trimethyl-1-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexanol, 3,5,5-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hexanol,5,5-trimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
1-Hydroxynonane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Hydroxynonane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Hydroxynonane
Role
alias
Source
TCMBank
Preferred
No
Name
1-Nonanol
Role
alias
Source
HERB_v2
Preferred
No
Name
1-Nonanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-nonanol
Role
alias
Source
TCMBank
Preferred
No
Name
131210_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
140237-16-7
Role
alias
Source
TCMBank
Preferred
No
Name
143-08-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
143-08-8
Role
alias
Source
HERB_v2
Preferred
No
Name
143-08-8
Role
alias
Source
TCMBank
Preferred
No
Name
201404-81-1
Role
alias
Source
TCMBank
Preferred
No
Name
28473-21-4
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-TRIMETHYL-1-HEXANOL, TECH
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-Trimethyl n-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-Trimethyl-1-hexanol, >=85%
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-Trimethyl-1-hexanol, technical grade, 85%
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-Trimethyl-hexan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-Trimethylhexyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5,5-trimethyl hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Trimethyl-1-hexanol
Role
alias
Source
TCMBank
Preferred
No
Name
3,5-Trimethylhexanol
Role
alias
Source
TCMBank
Preferred
No
Name
3452-97-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-01798 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
74278_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
74280_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L2D4F
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q1R2G
Role
alias
Source
TCMBank
Preferred
No
Name
ACMC-1CT00
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-03962
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-22142
Role
alias
Source
TCMBank
Preferred
No
Name
AK129854
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS009156969
Role
alias
Source
TCMBank
Preferred
No
Name
AN-20219
Role
alias
Source
TCMBank
Preferred
No
Name
ANW-27889
Role
alias
Source
TCMBank
Preferred
No
Name
Alcohol C-9
Role
alias
Source
TCMBank
Preferred
No
Name
BODRLKRKPXBDBN-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0969213
Role
alias
Source
TCMBank
Preferred
No
Name
C14696
Role
alias
Source
TCMBank
Preferred
No
Name
C9 alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
CAS-3452-97-9
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:35986
Role
alias
Source
TCMBank
Preferred
No
Name
CHEMBL3187919
Role
alias
Source
TCMBank
Preferred
No
Name
CTK4H2542
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 892A
Role
alias
Source
TCMBank
Preferred
No
Name
DS-6469
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_CID_9661
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_GSID_29661
Role
alias
Source
TCMBank
Preferred
No
Name
DSSTox_RID_78799
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID7029661
Role
alias
Source
TCMBank
Preferred
No
Name
EC 222-376-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 205-583-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 222-376-7
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 249-048-6
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 492200
Role
alias
Source
TCMBank
Preferred
No
Name
F09
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2789
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 3324
Role
alias
Source
TCMBank
Preferred
No
Name
FT-0614410
Role
alias
Source
TCMBank
Preferred
No
Name
Fatty alcohol(C9)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 5145
Role
alias
Source
TCMBank
Preferred
No
Name
I14-18838
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H
Role
alias
Source
TCMBank
Preferred
No
Name
KB-234071
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA05000625
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00036138
Role
alias
Source
TCMBank
Preferred
No
Name
MolPort-001-793-322
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00249200-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00257325-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCGC00259809-01
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_001207
Role
alias
Source
TCMBank
Preferred
No
Name
NONYL ALCOHOL
Role
alias
Source
HERB_v2
Preferred
No
Name
NONYL ALCOHOL
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC 5521
Role
alias
Source
TCMBank
Preferred
No
Name
NSC 97226
Role
alias
Source
TCMBank
Preferred
No
Name
NSC83151
Role
alias
Source
TCMBank
Preferred
No
Name
Nonalol
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonalol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonalol
Role
alias
Source
TCMBank
Preferred
No
Name
Nonan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
Nonan-1-ol
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonan-1-ol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonanol
Role
alias
Source
HERB_v2
Preferred
No
Name
Nonanol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Nonyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Nonylalkohol
Role
alias
Source
TCMBank
Preferred
No
Name
Nonylol
Role
alias
Source
TCMBank
Preferred
No
Name
Octyl carbinol
Role
alias
Source
TCMBank
Preferred
No
Name
Octyl carbinol
Role
alias
Source
HERB_v2
Preferred
No
Name
Octyl carbinol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargonalkohol
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargonic alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Pelargonic alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Pelargonic alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL21394
Role
alias
Source
TCMBank
Preferred
No
Name
ST24041166
Role
alias
Source
TCMBank
Preferred
No
Name
TC-116634
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_202260
Role
alias
Source
TCMBank
Preferred
No
Name
Tox21_303600
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethyl-1-hexanol (Related)
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylhexyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
Trimethylhexyl alcohol (Related)
Role
alias
Source
TCMBank
Preferred
No
Name
W-109141
Role
alias
Source
TCMBank
Preferred
No
Name
W278904_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: Q9
Role
alias
Source
TCMBank
Preferred
No
Name
X6899
Role
alias
Source
TCMBank
Preferred
No
Name
i-Nonyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
n-Nonan-1-ol
Role
alias
Source
TCMBank
Preferred
No
Name
n-Nonanol
Role
alias
Source
TCMBank
Preferred
No
Name
n-Nonyl alcohol
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Nonyl alcohol
Role
alias
Source
TCMBank
Preferred
No
Name
n-Nonyl alcohol
Role
alias
Source
itcmdb_public
Preferred
No
Name
nonanol
Role
alias
Source
TCMBank
Preferred
No
Name
2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27)
Role
level1_name
Source
TCMBank
Preferred
No
Name
heat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
3.清热解毒药(30-30);1.利水消肿药(11-11)
Role
level2_name
Source
TCMBank
Preferred
No
Name
heat-clearing and detoxicating medicinal;water-draining and swelling-dispersing medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Name
N-Nonanol
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
生姜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
SHENG JIANG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Fresh Common Ginger
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-NonanolNonyl alcohol鱼腥草;花椒;荠菜Zanthoxylum schinifoliumHouttuynia cordata;Pricklyash peel;Capsella bursapastoris(+/-)-3,5,5-Trimethyl-1-hexanol1-Hexanol, 3,5,5-trimethyl-1-Hexanol,5,5-trimethyl-1-Hydroxynonane131210_ALDRICH140237-16-7143-08-8201404-81-128473-21-43,5,5-TRIMETHYL-1-HEXANOL, TECH3,5,5-Trimethyl n-hexanol3,5,5-Trimethyl-1-hexanol, >=85%3,5,5-Trimethyl-1-hexanol, technical grade, 85%3,5,5-Trimethyl-hexan-1-ol3,5,5-Trimethylhexyl alcohol3,5,5-trimethyl hexanol3,5-Trimethyl-1-hexanol3,5-Trimethylhexanol3452-97-94-01-00-01798 (Beilstein Handbook Reference)74278_FLUKA74280_FLUKAAC1L2D4FAC1Q1R2GACMC-1CT00AI3-03962AI3-22142AK129854AKOS009156969AN-20219ANW-27889Alcohol C-9BODRLKRKPXBDBN-UHFFFAOYSA-NBRN 0969213C14696C9 alcoholCAS-3452-97-9CHEBI:35986CHEMBL3187919CTK4H2542Caswell No. 892ADS-6469DSSTox_CID_9661DSSTox_GSID_29661DSSTox_RID_78799DTXSID7029661EC 222-376-7EINECS 205-583-7EINECS 222-376-7EINECS 249-048-6EPA Pesticide Chemical Code 492200F09FEMA No. 2789FEMA No. 3324FT-0614410Fatty alcohol(C9)HSDB 5145I14-18838InChI=1/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1HInChI=1/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4HKB-234071LMFA05000625MFCD00036138MolPort-001-793-322NCGC00249200-01NCGC00257325-01NCGC00259809-01NCIOpen2_001207NSC 5521NSC 97226NSC83151NonalolNonan-1-olNonylalkoholNonylolOctyl carbinolPelargonalkoholPelargonic alcoholSCHEMBL21394ST24041166TC-116634Tox21_202260Tox21_303600Trimethyl-1-hexanol (Related)Trimethylhexyl alcoholTrimethylhexyl alcohol (Related)W-109141W278904_ALDRICHWLN: Q9X6899i-Nonyl alcoholn-Nonan-1-oln-Nonanoln-Nonyl alcohol2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27)heat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal3.清热解毒药(30-30);1.利水消肿药(11-11)heat-clearing and detoxicating medicinal;water-draining and swelling-dispersing medicinal生姜SHENG JIANGFresh Common Ginger
Cross References
Trusted external identifiers retained for this final record.
Cas
143-08-8
Herb
HBIN002833HBIN037256HBIN037266
Npass
NPC225783NPC35983NPC61665
Tcmid
1567724729247823280036851
Tcmsp
MOL003509
Sym Map
SMIT02289SMIT05568SMIT16885SMIT18682
Tcm Id
193819144
Pub Chem
189388914
Tcmbank
TCMBANKIN034668TCMBANKIN055626TCMBANKIN061185TCMBANKIN051127
Drug Bank
DB03143
Etcm Ingredient
1-nonanol
Itcmdb Generated
ITX-INGREDIENT-2A9BD2C73470ITX-INGREDIENT-84F5C49AC329ITX-INGREDIENT-9D25E66FFB88
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.37095
Jx
2.62068
Jy
2.65638
Bic
0.43248
Cic
1.95097
Phi
8.92416
Sic
0.41269
Log D
3.251
Sc 0
10
Sc 1
9
Sc 2
8
Type
Other ingredients
Alog P
3.251
Chi 0
7.65685
Chi 1
4.91421
Chi 2
3.12132
In Ch I
InChI=1S/C9H20O/c1-2-3-4-5-6-7-8-9-10/h10H,2-9H2,1H3
Mol Wt
144.258
Pmi X
3.93129
Cas Id
143-08-8
Energy
-0.16
Sc 3 C
0
Sc 3 P
7
Smiles
C([H])([H])(O[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]CC(CCO)CC(C)(C)CCCCCCCCCCO
Zagreb
34
37 Flag
37
Chi 3 C
0
Chi 3 P
1.9571
Chi V 0
7.10406
Chi V 1
4.52333
Chi V 2
2.84492
C Count
9
Kappa 1
10
Kappa 2
9
Kappa 3
9.14285
Mol Log P
2.729300000000002
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
45.139
Chi 3 Ch
0
Dipole X
0.9986
Dipole Y
-0.24304
Dipole Z
-0.00024
Iac Mean
1.07462
In Ch Ikey
ZWRUINPWMLAQRD-UHFFFAOYSA-N
Is Chiral
0
Ob Score
33.19433.19403133.19403136
Suppress
01
Tcm Name
鱼腥草;花椒;荠菜
Admet Bbb
0.522
Chi V 3 C
0
Chi V 3 P
1.76166
Es Sum D O
0
Es Sum T N
0
E Adj Equ
58.0739
E Adj Mag
64
Hba Count
0
Hbd Count
1
Iac Total
32.2388
Jurs Rasa
0.84671
Jurs Rncg
0.48795
Jurs Rncs
26.3505
Jurs Rpcg
1
Jurs Rpcs
37.4366
Jurs Rpsa
0.15328
Jurs Sasa
352.287
Jurs Tasa
298.285
Jurs Tpsa
54.0017
Num Atoms
10
Num Bonds
9
Num Rings
0
Shadow Xy
49.2571
Shadow Xz
40.7755
Shadow Yz
11.4633
Shadow Nu
4.2517
Tcm Name2
Zanthoxylum schinifolium
V Adj Equ
68.0077
V Adj Mag
75.0586
Mol2 Path
/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/nonanol.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
1.02774
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
8.468
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
9.96
Kappa 2 Am
8.96
Kappa 3 Am
9.10367
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
2.229
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-277.413
Jurs Dpsa 3
37.1255
Jurs Fnsa 1
0.89373
Jurs Fnsa 2
-0.72572
Jurs Fnsa 3
-0.1008
Jurs Fpsa 1
0.10626
Jurs Fpsa 2
0.00458
Jurs Fpsa 3
0.00458
Jurs Pnsa 1
314.85
Jurs Pnsa 2
-255.661
Jurs Pnsa 3
-35.5091
Jurs Ppsa 1
37.4366
Jurs Ppsa 3
1.61646
Jurs Wnsa 1
110.917
Jurs Wnsa 2
-90.066
Jurs Wnsa 3
-12.5094
Jurs Wpsa 1
13.1884
Jurs Wpsa 3
0.56945
Num Pi Bonds
0
Tcm Name En
Houttuynia cordata;Pricklyash peel;Capsella bursapastoris
Level1 Name
2.清热药(64-64);17.温里药(11-13);4.利水渗湿药(27-27)
Level2 Name
3.清热解毒药(30-30);1.利水消肿药(11-11)
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
9.301
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
3.251
Admet Ext Ppb
-0.278918
Drug Likeness
0.545
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
20
Num Ring Bonds
0
Organic Count
10
Rad Of Gyration
3.46298
Shadow Xyfrac
0.7421
Shadow Xzfrac
0.82952
Shadow Yzfrac
0.73429
Strain Energy
0.49
Es Count Ss Ch2
8
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
144.151
Molecular Sasa
376.402
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
14.4566
Shadow Ylength
4.5913
Shadow Zlength
3.40018
Level1 Name En
heat-clearing medicinal;interior-warming medicinal;dampness-resolving medicinal
Level2 Name En
heat-clearing and detoxicating medicinal;water-draining and swelling-dispersing medicinal
Admet Bbb Level
1
Isomeric Smiles
CCCCCCCCCO
Molecular Savol
319.36
Molecule Weight
144.256144.29
Num Atom Classes
10
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
0.585596
Admet Solubility
-2.144
Canonical Smiles
CCCCCCCCCO
Herb Alias Names
Nonan-1-ol143-08-8NonanolNONYL ALCOHOLPelargonic alcoholn-Nonyl alcohol1-HydroxynonaneNonalolOctyl carbinol
Minimized Energy
-0.65
Molecular Weight
144.150
Molecular Volume
146.11
Molecular Weight
144.25144.25 g/mol144.255
Molecule Formula
C9H20O
Num Macro Chains
0
Molecular Formula
C9H20O
Molecular Formula
C9H20O
Molecular Formula
C9H20O
Num Rotatable Bonds
7
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
10
Num Explicit Bonds
9
Num Negative Atoms
0
Num Positive Atoms
0
Link Ingredient Id
5568.0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
7
Molecular Polar Sasa
52.1529
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-3.066
Admet Ext Hepatotoxic
-10.1576
Admet Unknown Alog P98
0
Molecular Surface Area
192.73
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
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
0.138
Admet Ext Ppb Applicability#Md
8.67245
Fda Maximum Daily Dose (Fdamdd)
0.012
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
10.5114
Admet Ext Ppb Applicability#Mdpvalue
0.999314
Molecular Fractional Polar Surface Area
0.104
Admet Ext Hepatotoxic Applicability#Md
5.37137
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.052507
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.545