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: 1Meta-analysis: 12Target: 12Links: 36
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 6226
- Core Entity Id
- 10102
- Source Entity Count
- 1
- Preferred Name
- Acetic acid
- Name En
- Pubchem Id
- 176
- Smiles Canonical
- CC(=O)O
- Molecular Formula
- C2H4O2
- Molecular Weight
- 60.0520
- Inchikey
- QTBSBXVTEAMEQO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
- Isomeric Smiles
- CC(=O)O
- Cas Id
- 110-49-6
- Ob Score
- 47.8650
- Mol Logp
- 0.0909
- Num H Donors
- 1
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4300
- Polar Surface Area
- 37.2900
- Molecular Volume
- 48.7000
- Alogp
- -0.2050
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Acetic Acid
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Acetic Acid
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Acetic acid
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetic acid
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetic acid glacial
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Acetic acid glacial
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Acetic acid glacial
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetic acid
Role
preferred
Source
TCMBank
Preferred
Yes
Name
acetic acid
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
艾叶;鱼腥草;松节;川芎
Role
TCM_name
Source
TCMBank
Preferred
No
Name
油松Pinus tabulaefomis
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
AI YE;Houttuynia cordata;Song jie (pine node);CHUAN XIONG
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
07692_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
13669_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
157090-22-7
Role
alias
Source
TCMBank
Preferred
No
Name
207004-55-5
Role
alias
Source
TCMBank
Preferred
No
Name
242853_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
27218_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
27225_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
318590_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
320099_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
33206_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
33209_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
338826_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
34254_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
34255_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
34256_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
380121_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
38050_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
38051_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
4-02-00-00094 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
40209_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
40273_RIEDEL
Role
alias
Source
TCMBank
Preferred
No
Name
45725_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45726_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45727_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45730_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45732_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
45754_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
46928_SUPELCO
Role
alias
Source
TCMBank
Preferred
No
Name
49199_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
537020_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
64-19-7
Role
alias
Source
TCMBank
Preferred
No
Name
64-19-7
Role
alias
Source
HERB_v2
Preferred
No
Name
64-19-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
68475-71-8
Role
alias
Source
TCMBank
Preferred
No
Name
71251_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
77671-22-8
Role
alias
Source
TCMBank
Preferred
No
Name
9035-69-2
Role
alias
Source
TCMBank
Preferred
No
Name
A6283_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
A8976_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
A9967_SIAL
Role
alias
Source
TCMBank
Preferred
No
Name
ACT
Role
alias
Source
TCMBank
Preferred
No
Name
ACY
Role
alias
Source
TCMBank
Preferred
No
Name
AI3-02394
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS006290339
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS006290339
Role
alias
Source
TCMBank
Preferred
No
Name
Acetasol
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetasol
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetasol
Role
alias
Source
TCMBank
Preferred
No
Name
Acetasol (TN)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetate standard for IC
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid (JP15/NF)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid [JAN]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid glacial
Role
alias
Source
itcmdb_public
Preferred
No
Name
Acetic acid solution
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, aqueous solution
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, diluted
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, glacial
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, glacial
Role
alias
Source
HERB_v2
Preferred
No
Name
Acetic acid, glacial (USP)
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, propionic acid distillate
Role
alias
Source
TCMBank
Preferred
No
Name
Acetic acid, water solutions
Role
alias
Source
TCMBank
Preferred
No
Name
Acide acetique
Role
alias
Source
TCMBank
Preferred
No
Name
Acide acetique [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Acido acetico
Role
alias
Source
TCMBank
Preferred
No
Name
Acido acetico [Italian]
Role
alias
Source
TCMBank
Preferred
No
Name
Azijnzuur
Role
alias
Source
TCMBank
Preferred
No
Name
Azijnzuur [Dutch]
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0506007
Role
alias
Source
TCMBank
Preferred
No
Name
C00033
Role
alias
Source
TCMBank
Preferred
No
Name
CARBOXYMETHYL GROUP
Role
alias
Source
TCMBank
Preferred
No
Name
CBM
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 5952
Role
alias
Source
TCMBank
Preferred
No
Name
CH3-COOH
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:15366
Role
alias
Source
TCMBank
Preferred
No
Name
Carboxylic acids, C2-3
Role
alias
Source
TCMBank
Preferred
No
Name
Caswell No. 003
Role
alias
Source
TCMBank
Preferred
No
Name
Cellulose diacetate [USAN]
Role
alias
Source
TCMBank
Preferred
No
Name
D00010
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-580-7
Role
alias
Source
TCMBank
Preferred
No
Name
EPA Pesticide Chemical Code 044001
Role
alias
Source
TCMBank
Preferred
No
Name
Essigsaeure
Role
alias
Source
TCMBank
Preferred
No
Name
Essigsaeure [German]
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Ethylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA No. 2006
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA Number 2006
Role
alias
Source
TCMBank
Preferred
No
Name
Glacial acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Glacial acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Glacial acetic acid
Role
alias
Source
TCMBank
Preferred
No
Name
Glacial acetic acid (JP15)
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 40
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4
Role
alias
Source
TCMBank
Preferred
No
Name
Kyselina octova [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
LMFA01010002
Role
alias
Source
TCMBank
Preferred
No
Name
LS-1541
Role
alias
Source
TCMBank
Preferred
No
Name
LS-2535
Role
alias
Source
TCMBank
Preferred
No
Name
Methanecarboxylic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methanecarboxylic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Methanecarboxylic acid
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_000659
Role
alias
Source
TCMBank
Preferred
No
Name
NCIOpen2_000682
Role
alias
Source
TCMBank
Preferred
No
Name
NSC132953
Role
alias
Source
TCMBank
Preferred
No
Name
NSC406306
Role
alias
Source
TCMBank
Preferred
No
Name
Octowy kwas
Role
alias
Source
TCMBank
Preferred
No
Name
Octowy kwas [Polish]
Role
alias
Source
TCMBank
Preferred
No
Name
Otic Tridesilon
Role
alias
Source
TCMBank
Preferred
No
Name
Pyroligneous acid
Role
alias
Source
TCMBank
Preferred
No
Name
ST5213882
Role
alias
Source
TCMBank
Preferred
No
Name
UN2789
Role
alias
Source
TCMBank
Preferred
No
Name
UN2790
Role
alias
Source
TCMBank
Preferred
No
Name
Vinegar acid
Role
alias
Source
HERB_v2
Preferred
No
Name
Vinegar acid
Role
alias
Source
TCMBank
Preferred
No
Name
Vinegar acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
W200603_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W200611_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
WLN: QV1
Role
alias
Source
TCMBank
Preferred
No
Name
acetic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
acetic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
cellulose diacetate
Role
alias
Source
TCMBank
Preferred
No
Name
ethanoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
ethanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
ethanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethoic acid
Role
alias
Source
TCMBank
Preferred
No
Name
7.止血药(25-26);2.清热药(64-64);15.祛风湿药(23-26);8.活血化瘀药(33-33)
Role
level1_name
Source
TCMBank
Preferred
No
Name
hemostatic medicinal;heat-clearing medicinal;wind-dampness dispelling medicinal;blood-activating and stasis-resolving medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Name
4.温经止血药(3-3);3.清热解毒药(30-30);1.祛风湿散寒药(13-13);1.活血止痛药(7-7)
Role
level2_name
Source
TCMBank
Preferred
No
Name
meridian-warming hemostatic medicinal;heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal;blood-activating analgesic medicinal
Role
level2_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Acetic acid glacial艾叶;鱼腥草;松节;川芎油松Pinus tabulaefomisAI YE;Houttuynia cordata;Song jie (pine node);CHUAN XIONG07692_FLUKA13669_FLUKA157090-22-7207004-55-5242853_SIAL27218_RIEDEL27225_RIEDEL318590_ALDRICH320099_SIAL33206_RIEDEL33209_RIEDEL338826_SIAL34254_RIEDEL34255_RIEDEL34256_RIEDEL380121_SIAL38050_RIEDEL38051_RIEDEL4-02-00-00094 (Beilstein Handbook Reference)40209_RIEDEL40273_RIEDEL45725_FLUKA45726_FLUKA45727_FLUKA45730_FLUKA45732_FLUKA45754_FLUKA46928_SUPELCO49199_FLUKA537020_SIAL64-19-768475-71-871251_FLUKA77671-22-89035-69-2A6283_SIALA8976_SIALA9967_SIALACTACYAI3-02394AKOS006290339AcetasolAcetasol (TN)Acetate standard for ICAcetic acid (JP15/NF)Acetic acid (natural)Acetic acid [JAN]Acetic acid solutionAcetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]Acetic acid, aqueous solutionAcetic acid, dilutedAcetic acid, glacialAcetic acid, glacial (USP)Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789] [Corrosive]Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acidAcetic acid, propionic acid distillateAcetic acid, water solutionsAcide acetiqueAcide acetique [French]Acido aceticoAcido acetico [Italian]AzijnzuurAzijnzuur [Dutch]BRN 0506007C00033CARBOXYMETHYL GROUPCBMCCRIS 5952CH3-COOHCHEBI:15366Carboxylic acids, C2-3Caswell No. 003Cellulose diacetate [USAN]D00010EINECS 200-580-7EPA Pesticide Chemical Code 044001EssigsaeureEssigsaeure [German]Ethylic acidFEMA No. 2006FEMA Number 2006Glacial acetic acidGlacial acetic acid (JP15)HSDB 40InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4Kyselina octova [Czech]LMFA01010002LS-1541LS-2535Methanecarboxylic acidNCIOpen2_000659NCIOpen2_000682NSC132953NSC406306Octowy kwasOctowy kwas [Polish]Otic TridesilonPyroligneous acidST5213882UN2789UN2790Vinegar acidW200603_ALDRICHW200611_ALDRICHWLN: QV1cellulose diacetateethanoic acidethoic acid7.止血药(25-26);2.清热药(64-64);15.祛风湿药(23-26);8.活血化瘀药(33-33)hemostatic medicinal;heat-clearing medicinal;wind-dampness dispelling medicinal;blood-activating and stasis-resolving medicinal4.温经止血药(3-3);3.清热解毒药(30-30);1.祛风湿散寒药(13-13);1.活血止痛药(7-7)meridian-warming hemostatic medicinal;heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal;blood-activating analgesic medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
110-49-664-19-7
Hit
C0552
Herb
HBIN014399HBIN014411
Tcmid
2328739175
Tcmsp
MOL004480
Sym Map
SMIT00204
Tcm Id
2097020971243797233
Pub Chem
17686086004
Tcmbank
TCMBANKIN011316TCMBANKIN034198TCMBANKIN050615
Etcm Ingredient
acetic acid
Itcmdb Generated
ITX-INGREDIENT-4AE066946101ITX-INGREDIENT-A0E812ED0ED4
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
2.57006
Jy
2.87901
Bic
0.75
Cic
0.5
Phi
0.91678
Sic
0.75
Log D
-1.651
Sc 0
4
Sc 1
3
Sc 2
3
Type
Other ingredients
Alog P
-0.205
Chi 0
3.57735
Chi 1
1.73205
Chi 2
1.73205
In Ch I
InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)
Mol Wt
60.05200000000001
Pmi X
6.76001
Cas Id
110-49-6
Energy
1.58
Sc 3 C
1
Sc 3 P
0
Smiles
C(O[H])(=O)C([H])([H])[H]CC(=O)NCCC1=CN(C2=C1C=C(C=C2)OC)C(=O)C3=CC=C(C=C3)ClCC(=O)O
Zagreb
12
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
0
Chi V 0
2.35546
Chi V 1
0.92773
Chi V 2
0.51901
C Count
2
Kappa 1
4
Kappa 2
1.33333
Kappa 3
0
Mol Log P
0.09089999999999993
N Count
0
O Count
2
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2
Alog P Mr
12.643
Chi 3 Ch
0
Dipole X
-1.40173
Dipole Y
-0.4095
Dipole Z
0.00019
Iac Mean
1.5
In Ch Ikey
QTBSBXVTEAMEQO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
47.86547.86521347.86521346
Suppress
0
Tcm Name
艾叶;鱼腥草;松节;川芎
Admet Bbb
-0.82
Chi V 3 C
0.09128
Chi V 3 P
0
Es Sum D O
8.999
Es Sum T N
0
E Adj Equ
8.26466
E Adj Mag
15.5098
Hba Count
1
Hbd Count
0
Iac Total
12
Jurs Rasa
0.37566
Jurs Rncg
0.5541
Jurs Rncs
29.6849
Jurs Rpcg
0.92096
Jurs Rpcs
9.78723
Jurs Rpsa
0.62433
Jurs Sasa
184.52
Jurs Tasa
69.318
Jurs Tpsa
115.202
Num Atoms
4
Num Bonds
3
Num Rings
0
Shadow Xy
18.8332
Shadow Xz
14.4575
Shadow Yz
12.7539
Shadow Nu
1.66534
Tcm Name2
油松Pinus tabulaefomis
V Adj Equ
15.2709
V Adj Mag
15.5098
Mol2 Path
/TCM_database/7.止血药(25-26)/4.温经止血药(3-3)/艾叶/structure/acetic acid.mol2;/TCM_database/2.清热药(64-64)/3.清热解毒药(30-30)/鱼腥草/structure/acetic acid.mol2;/TCM_database/15.祛风湿药(23-26)/1.祛风湿散寒药(13-13)/松节/油松Pinus tabulaefomis/Structure/3D/Acetic acid.mol2;/TCM_database/8.活血化瘀药(33-33)/1.活血止痛药(7-7)/川芎/structure/Acetic acid.mol2
Chi V 3 Ch
0
Dipole Mag
1.46031
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
7.416
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.63
Kappa 2 Am
1.01022
Kappa 3 Am
0
Num Hdonors
1
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
-0.834
Es Sum S Ch3
1.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-24.6295
Jurs Dpsa 3
35.6375
Jurs Fnsa 1
0.56673
Jurs Fnsa 2
-0.33956
Jurs Fnsa 3
-0.17023
Jurs Fpsa 1
0.43326
Jurs Fpsa 2
0.11997
Jurs Fpsa 3
0.0229
Jurs Pnsa 1
104.575
Jurs Pnsa 2
-62.6538
Jurs Pnsa 3
-31.4103
Jurs Ppsa 1
79.9452
Jurs Ppsa 3
4.22719
Jurs Wnsa 1
19.2961
Jurs Wnsa 2
-11.5609
Jurs Wnsa 3
-5.79582
Jurs Wpsa 1
14.7515
Jurs Wpsa 3
0.78
Num Pi Bonds
0
Tcm Name En
AI YE;Houttuynia cordata;Song jie (pine node);CHUAN XIONG
Level1 Name
7.止血药(25-26);2.清热药(64-64);15.祛风湿药(23-26);8.活血化瘀药(33-33)
Level2 Name
4.温经止血药(3-3);3.清热解毒药(30-30);1.祛风湿散寒药(13-13);1.活血止痛药(7-7)
Admet Psa 2 D
38.116
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
0
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
2
Num H Donors
1
Admet Alog P98
-0.205
Admet Ext Ppb
-4.30984
Drug Likeness
0.43
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
1
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
4
Num Ring Bonds
0
Organic Count
4
Rad Of Gyration
1.12937
Shadow Xyfrac
0.63856
Shadow Xzfrac
0.75095
Shadow Yzfrac
0.72016
Strain Energy
1.58
Es Count Ss Ch2
0
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
60.0211
Molecular Sasa
203.537
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
5.66227
Shadow Ylength
5.20863
Shadow Zlength
3.40006
Level1 Name En
hemostatic medicinal;heat-clearing medicinal;wind-dampness dispelling medicinal;blood-activating and stasis-resolving medicinal
Level2 Name En
meridian-warming hemostatic medicinal;heat-clearing and detoxicating medicinal;wind-dampness dispelling and cold dispersing medicinal;blood-activating analgesic medicinal
Admet Bbb Level
3
Isomeric Smiles
CC(=O)O
Molecular Savol
179.266
Molecule Weight
60.06
Num Atom Classes
4
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-5.97327
Admet Solubility
0.492
Canonical Smiles
CC(=O)O
Herb Alias Names
ethanoic acid64-19-7Acetic acid glacialEthylic acidVinegar acidGlacial acetic acidAcetic acid, glacialMethanecarboxylic acidAcetasol
Minimized Energy
0
Molecular Weight
60.020
Molecular Volume
48.7
Molecular Weight
118.1360.05 g/mol60.052
Molecule Formula
C5H10O3
Num Macro Chains
0
Molecular Formula
C2H4O2
Molecular Formula
C2H4O2C5H10O3
Molecular Formula
C2H4O2
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
4
Num Explicit Bonds
3
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
78.9921
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
0.131
Admet Ext Hepatotoxic
-2.58701
Admet Unknown Alog P98
0
Molecular Surface Area
76.16
Num Explicit Hydrogens
0
Num H Donors Lipinski
1
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
5
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
2
Molecular Polar Surface Area
37.29
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.388
Admet Ext Ppb Applicability#Md
7.23549
Fda Maximum Daily Dose (Fdamdd)
0.013
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.0204
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0.489
Admet Ext Hepatotoxic Applicability#Md
5.38023
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.113507
Admet Ext Hepatotoxic Applicability#Mdpvalue
1
Quantitative Estimate Of Drug Likeness（Qed）
0.430