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: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29119
- Core Entity Id
- 35553
- Source Entity Count
- 1
- Preferred Name
- P-xylene
- Name En
- Pubchem Id
- 7809
- Smiles Canonical
- Cc1ccc(C)cc1
- Molecular Formula
- C8H10
- Molecular Weight
- 106.1680
- Inchikey
- URLKBWYHVLBVBO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
- Isomeric Smiles
- CC1=CC=C(C=C1)C
- Cas Id
- Ob Score
- 48.7427
- Mol Logp
- 2.3034
- Num H Donors
- 0
- Num H Acceptors
- 0
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4760
- Polar Surface Area
- 0.0000
- Molecular Volume
- 99.4600
- Alogp
- 2.8020
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
P-Xylene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Paraxylene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
P-Xylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
P-xylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
P-xylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paraxylene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Paraxylene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Paraxylene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
p-xylene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
陈皮
Role
TCM_name
Source
TCMBank
Preferred
No
Name
Pericarpium Citri Reticulatae
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(4-methylphenyl)methyl
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dimethylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Dimethylbenzol
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Dimethylcyclohexane, mixture of cis and trans
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,4-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Xylene
Role
alias
Source
SymMap_v2
Preferred
No
Name
106-42-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
106-42-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
106-42-3
Role
alias
Source
HERB_v2
Preferred
No
Name
187l
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2270003A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2277867A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2280003A2
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2289896A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2301918A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2305825A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2309584A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2314577A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
28306-EP2380568A1
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Methyltoluene
Role
alias
Source
SymMap_v2
Preferred
No
Name
4-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
4-Xylene
Role
alias
Source
SymMap_v2
Preferred
No
Name
68411-39-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
68650-36-2
Role
alias
Source
SymMap_v2
Preferred
No
Name
6WAC1O477V
Role
alias
Source
SymMap_v2
Preferred
No
Name
A18069
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1L1PLL
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1Q2QRE
Role
alias
Source
SymMap_v2
Preferred
No
Name
ACMC-1BROJ
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-52255
Role
alias
Source
SymMap_v2
Preferred
No
Name
AKOS000121124
Role
alias
Source
SymMap_v2
Preferred
No
Name
AN-22433
Role
alias
Source
SymMap_v2
Preferred
No
Name
ANW-15345
Role
alias
Source
SymMap_v2
Preferred
No
Name
AS00254
Role
alias
Source
SymMap_v2
Preferred
No
Name
Aromatic hydrocarbons, C8, o-xylene-lean
Role
alias
Source
SymMap_v2
Preferred
No
Name
BDBM50008567
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene, 1,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzene, 1,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzene, 1,4-dimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene, 1,4-dimethyl-, oxidized
Role
alias
Source
SymMap_v2
Preferred
No
Name
Benzene, p-dimethyl-
Role
alias
Source
SymMap_v2
Preferred
No
Name
C06756
Role
alias
Source
SymMap_v2
Preferred
No
Name
CAS-106-42-3
Role
alias
Source
SymMap_v2
Preferred
No
Name
CCRIS 910
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEBI:27417
Role
alias
Source
SymMap_v2
Preferred
No
Name
CHEMBL31561
Role
alias
Source
SymMap_v2
Preferred
No
Name
CJ-04643
Role
alias
Source
SymMap_v2
Preferred
No
Name
CTK0H5985
Role
alias
Source
SymMap_v2
Preferred
No
Name
Chromar
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_CID_1868
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_GSID_21868
Role
alias
Source
SymMap_v2
Preferred
No
Name
DSSTox_RID_76374
Role
alias
Source
SymMap_v2
Preferred
No
Name
DTXSID2021868
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dimethylbenzene,coking by-products
Role
alias
Source
SymMap_v2
Preferred
No
Name
EC 203-396-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
EINECS 203-396-5
Role
alias
Source
SymMap_v2
Preferred
No
Name
F0001-0120
Role
alias
Source
SymMap_v2
Preferred
No
Name
FT-0689271
Role
alias
Source
SymMap_v2
Preferred
No
Name
HSDB 136
Role
alias
Source
SymMap_v2
Preferred
No
Name
I01-9720
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-001588
Role
alias
Source
SymMap_v2
Preferred
No
Name
J-524068
Role
alias
Source
SymMap_v2
Preferred
No
Name
KS-00000WZ6
Role
alias
Source
SymMap_v2
Preferred
No
Name
KSC175S8L
Role
alias
Source
SymMap_v2
Preferred
No
Name
LABOTEST-BB LTBB002309
Role
alias
Source
SymMap_v2
Preferred
No
Name
LS-397
Role
alias
Source
SymMap_v2
Preferred
No
Name
LTBB002309
Role
alias
Source
SymMap_v2
Preferred
No
Name
MCULE-3769448716
Role
alias
Source
SymMap_v2
Preferred
No
Name
MFCD00008556
Role
alias
Source
SymMap_v2
Preferred
No
Name
MolPort-001-783-900
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091661-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00091661-02
Role
alias
Source
SymMap_v2
Preferred
No
Name
NCGC00258665-01
Role
alias
Source
SymMap_v2
Preferred
No
Name
NSC 72419
Role
alias
Source
SymMap_v2
Preferred
No
Name
P-XYLENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
P-XYLENE
Role
alias
Source
HERB_v2
Preferred
No
Name
P-XYLENE
Role
alias
Source
SymMap_v2
Preferred
No
Name
PXY
Role
alias
Source
SymMap_v2
Preferred
No
Name
Para-Xylene
Role
alias
Source
SymMap_v2
Preferred
No
Name
Para-Xylene
Role
alias
Source
HERB_v2
Preferred
No
Name
Para-Xylene
Role
alias
Source
itcmdb_public
Preferred
No
Name
RL01514
Role
alias
Source
SymMap_v2
Preferred
No
Name
RP18866
Role
alias
Source
SymMap_v2
Preferred
No
Name
S0649
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-65191
Role
alias
Source
SymMap_v2
Preferred
No
Name
SC-79143
Role
alias
Source
SymMap_v2
Preferred
No
Name
STL264212
Role
alias
Source
SymMap_v2
Preferred
No
Name
ScintiLene? Cocktail
Role
alias
Source
SymMap_v2
Preferred
No
Name
Scintillar
Role
alias
Source
SymMap_v2
Preferred
No
Name
Solvent xylene
Role
alias
Source
SymMap_v2
Preferred
No
Name
TC-104090
Role
alias
Source
SymMap_v2
Preferred
No
Name
TR-001252
Role
alias
Source
SymMap_v2
Preferred
No
Name
TRA0007876
Role
alias
Source
SymMap_v2
Preferred
No
Name
Tox21_201113
Role
alias
Source
SymMap_v2
Preferred
No
Name
UNII-6WAC1O477V
Role
alias
Source
SymMap_v2
Preferred
No
Name
URLKBWYHVLBVBO-UHFFFAOYSA-N
Role
alias
Source
SymMap_v2
Preferred
No
Name
WLN: 1R D1
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xylene, p-
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xylene, p-isomer
Role
alias
Source
SymMap_v2
Preferred
No
Name
Xylene,coking b
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZB015532
Role
alias
Source
SymMap_v2
Preferred
No
Name
ZINC968254
Role
alias
Source
SymMap_v2
Preferred
No
Name
bmse000834
Role
alias
Source
SymMap_v2
Preferred
No
Name
c0083
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Dimethylbenzene
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Dimethylbenzene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Dimethylbenzene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-Methyltoluene
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Methyltoluene
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Methyltoluene
Role
alias
Source
HERB_v2
Preferred
No
Name
p-XYLENE- D10
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene (1,4-Dimethylbenzene)
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene 10 microg/mL in Methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene [UN1307] [Flammable liquid]
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, 5000 ng/microl in Methanol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, 99% 100ml
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, Pharmaceutical Secondary Standard; Certified Reference Material
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, ReagentPlus(R), 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, SAJ first grade, >=99.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, SAJ special grade, >=99.0%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, analytical standard
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, anhydrous, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, for HPLC, >=99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, for synthesis, 99%
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, puriss. p.a., >=99.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylene, purum, >=98.0% (GC)
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylenes
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylol
Role
alias
Source
SymMap_v2
Preferred
No
Name
p-Xylol
Role
alias
Source
itcmdb_public
Preferred
No
Name
p-Xylol
Role
alias
Source
HERB_v2
Preferred
No
Name
5.理气药(22-22)
Role
level1_name
Source
TCMBank
Preferred
No
Name
qi-regulating medicinal
Role
level1_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Paraxylene陈皮Pericarpium Citri Reticulatae(4-methylphenyl)methyl1,4-Dimethylbenzene1,4-Dimethylbenzol1,4-Dimethylcyclohexane, mixture of cis and trans1,4-Xylene106-42-3187l28306-EP2270003A128306-EP2277867A228306-EP2280003A228306-EP2289896A128306-EP2301918A128306-EP2305825A128306-EP2309584A128306-EP2314577A128306-EP2380568A14-Methyltoluene4-Xylene68411-39-268650-36-26WAC1O477VA18069AC1L1PLLAC1Q2QREACMC-1BROJAI3-52255AKOS000121124AN-22433ANW-15345AS00254Aromatic hydrocarbons, C8, o-xylene-leanBDBM50008567Benzene, 1,4-dimethyl-Benzene, 1,4-dimethyl-, oxidizedBenzene, p-dimethyl-C06756CAS-106-42-3CCRIS 910CHEBI:27417CHEMBL31561CJ-04643CTK0H5985ChromarDSSTox_CID_1868DSSTox_GSID_21868DSSTox_RID_76374DTXSID2021868Dimethylbenzene,coking by-productsEC 203-396-5EINECS 203-396-5F0001-0120FT-0689271HSDB 136I01-9720InChI=1/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2HJ-001588J-524068KS-00000WZ6KSC175S8LLABOTEST-BB LTBB002309LS-397LTBB002309MCULE-3769448716MFCD00008556MolPort-001-783-900NCGC00091661-01NCGC00091661-02NCGC00258665-01NSC 72419PXYPara-XyleneRL01514RP18866S0649SC-65191SC-79143STL264212ScintiLene? CocktailScintillarSolvent xyleneTC-104090TR-001252TRA0007876Tox21_201113UNII-6WAC1O477VURLKBWYHVLBVBO-UHFFFAOYSA-NWLN: 1R D1Xylene, p-Xylene, p-isomerXylene,coking bZB015532ZINC968254bmse000834c0083p-Dimethylbenzenep-Methyltoluenep-XYLENE- D10p-Xylene (1,4-Dimethylbenzene)p-Xylene 10 microg/mL in Methanolp-Xylene [UN1307] [Flammable liquid]p-Xylene, 5000 ng/microl in Methanolp-Xylene, 99% 100mlp-Xylene, Pharmaceutical Secondary Standard; Certified Reference Materialp-Xylene, ReagentPlus(R), 99%p-Xylene, SAJ first grade, >=99.0%p-Xylene, SAJ special grade, >=99.0%p-Xylene, analytical standardp-Xylene, anhydrous, >=99%p-Xylene, for HPLC, >=99%p-Xylene, for synthesis, 99%p-Xylene, puriss. p.a., >=99.0% (GC)p-Xylene, purum, >=98.0% (GC)p-Xylenesp-Xylol5.理气药(22-22)qi-regulating medicinal
Cross References
Trusted external identifiers retained for this final record.
Cas
106-42-3
Herb
HBIN001442HBIN038851HBIN041334
Npass
NPC187522NPC8235
Tcmid
231943286340389
Tcmsp
MOL001099
Sym Map
SMIT00091SMIT26014
Tcm Id
1455
Pub Chem
7809
Tcmbank
TCMBANKIN023453TCMBANKIN059901
Itcmdb Generated
ITX-INGREDIENT-5368B2A32C54ITX-INGREDIENT-70355222837E
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.5
Jx
3.03245
Jy
3.03245
Bic
0.43359
Cic
1.5
Phi
1.33543
Sic
0.5
Log D
2.802
Sc 0
8
Sc 1
8
Sc 2
10
Type
Other ingredients
Alog P
2.802
Chi 0
5.98312
Chi 1
3.78769
Chi 2
3.36504
In Ch I
InChI=1S/C8H10/c1-7-3-5-8(2)6-4-7/h3-6H,1-2H3
Mol Wt
106.168
Pmi X
11.7209
Energy
12.84
Sc 3 C
2
Sc 3 P
10
Smiles
C([H])([H])([H])c1c([H])c([H])c(C([H])([H])[H])c([H])c1[H]CC1=CC=C(C=C1)C
Zagreb
36
37 Flag
37
Chi 3 C
0.57735
Chi 3 P
2.30453
Chi V 0
5.3094
Chi V 1
2.82136
Chi V 2
2.1547
C Count
8
Kappa 1
6.125
Kappa 2
2.51999
Kappa 3
1.79999
Mol Log P
2.30344
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
0
Version
v1,v2v2
Alog P Mr
36.14
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
-1e-05
Iac Mean
0.99107
In Ch Ikey
URLKBWYHVLBVBO-UHFFFAOYSA-N
Is Chiral
0
Ob Score
48.7427468748.74274748.743
Suppress
0
Tcm Name
陈皮
Admet Bbb
0.712
Chi V 3 C
0.33333
Chi V 3 P
1.21823
Es Sum D O
0
Es Sum T N
0
E Adj Equ
57.3464
E Adj Mag
86.4386
Hba Count
0
Hbd Count
0
Iac Total
17.8394
Jurs Rasa
1
Jurs Rncg
0.14129
Jurs Rncs
4.09505
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
260.365
Jurs Tasa
260.365
Jurs Tpsa
0
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
35.4733
Shadow Xz
25.3814
Shadow Yz
14.9589
Shadow Nu
2.70521
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/5.理气药(22-22)/陈皮/structure/p-xylene.mol2
Chi V 3 Ch
0
Dipole Mag
0
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
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
5.3585
Kappa 2 Am
1.99374
Kappa 3 Am
1.35266
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
8.481
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
2.658
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
4.193
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-260.365
Jurs Dpsa 3
12.7705
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.41766
Jurs Fnsa 3
-0.04905
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
260.365
Jurs Pnsa 2
-108.742
Jurs Pnsa 3
-12.7705
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
67.7901
Jurs Wnsa 2
-28.3126
Jurs Wnsa 3
-3.325
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Pericarpium Citri Reticulatae
Level1 Name
5.理气药(22-22)
Admet Psa 2 D
0
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
0
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
0
Num H Donors
0
Admet Alog P98
2.802
Admet Ext Ppb
0.870796
Drug Likeness
0.476
Es Count Aa Ch
4
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
2
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
2
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
0
Num Fragments
1
Num Hydrogens
10
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.25954
Shadow Xyfrac
0.66231
Shadow Xzfrac
0.81159
Shadow Yzfrac
0.75555
Strain Energy
13.52
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
106.078
Molecular Sasa
286.642
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.1979
Shadow Ylength
5.82299
Shadow Zlength
3.40006
Level1 Name En
qi-regulating medicinal
Admet Bbb Level
0
Isomeric Smiles
CC1=CC=C(C=C1)C
Molecular Savol
250.214
Molecule Weight
106.18
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
0
Num Repeat Units
0
Admet Ext Cyp2 D6
-0.611316
Admet Solubility
-3.132
Canonical Smiles
CC1=CC=C(C=C1)C
Herb Alias Names
P-XYLENE1,4-DimethylbenzenePara-Xylene106-42-31,4-Xylenep-Methyltoluenep-Dimethylbenzenep-XylolBenzene, 1,4-dimethyl-4-Xylene
Minimized Energy
-0.68
Molecular Volume
99.46
Molecular Weight
106.165106.17
Molecule Formula
C8H10
Num Macro Chains
0
Molecular Formula
C8H10
Molecular Formula
C8H10
Num Rotatable Bonds
0
Num Aromatic Bonds
6
Num Aromatic Rings
1
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
0
Molecular Polar Sasa
0
Num Bridge Head Atoms
0
Num Chain Assemblies
2
Num Meso Stereo Atoms
0
Molecular Solubility
-2.332
Admet Ext Hepatotoxic
-3.35113
Admet Unknown Alog P98
0
Molecular Surface Area
134.7
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
0
Admet Solubility Level
3
Admet Ext Ppb#Prediction
1
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
0
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0
Admet Ext Ppb Applicability#Md
7.29313
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.4568
Admet Ext Ppb Applicability#Mdpvalue
1
Molecular Fractional Polar Surface Area
0
Admet Ext Hepatotoxic Applicability#Md
6.99714
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.057498
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.995614