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Herb: 4Ingredient: 1Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 13252
- Core Entity Id
- 17897
- Source Entity Count
- 1
- Preferred Name
- Butyl mustard oil
- Name En
- Pubchem Id
- 11613
- Smiles Canonical
- CCCCN=C=S
- Molecular Formula
- C5H9NS
- Molecular Weight
- 115.2010
- Inchikey
- LIMQQADUEULBSO-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
- Isomeric Smiles
- CCCCN=C=S
- Cas Id
- 592-82-5
- Ob Score
- 40.9138
- Mol Logp
- 1.8893
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.3110
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Butyl Mustard Oil
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Butyl mustard oil
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Butyl mustard oil
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Butyl mustard oil
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Butyl mustard oil
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1-Isothiocyanatobutane
Role
alias
Source
HERB_v2
Preferred
No
Name
1-butyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
1-butyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-isothiocyanato-butane
Role
alias
Source
itcmdb_public
Preferred
No
Name
592-82-5
Role
alias
Source
HERB_v2
Preferred
No
Name
592-82-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1-isothiocyanato-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Butane, 1-isothiocyanato-
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
Butyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 209-770-4
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 209-770-4
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOTHIOCYANIC ACID, BUTYL ESTER
Role
alias
Source
itcmdb_public
Preferred
No
Name
ISOTHIOCYANIC ACID, BUTYL ESTER
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 194808
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC 194808
Role
alias
Source
itcmdb_public
Preferred
No
Name
n-Butyl isothiocyanate
Role
alias
Source
HERB_v2
Preferred
No
Name
n-Butyl isothiocyanate
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1-Isothiocyanatobutane1-butyl isothiocyanate1-isothiocyanato-butane592-82-5Butane, 1-isothiocyanato-Butyl isothiocyanateEINECS 209-770-4ISOTHIOCYANIC ACID, BUTYL ESTERNSC 194808n-Butyl isothiocyanate
Cross References
Trusted external identifiers retained for this final record.
Cas
592-82-5
Herb
HBIN019136HBIN019140
Npass
NPC245814
Tcmid
2798
Tcmsp
MOL013028
Sym Map
SMIT13734SMIT14536
Pub Chem
11613
Tcmbank
TCMBANKIN061201
Etcm Ingredient
Butyl mustard oil
Itcmdb Generated
ITX-INGREDIENT-9E20133D0DFA
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
Mol Wt
115.201
Cas Id
592-82-5
Smiles
CCCCN=C=S
Mol Log P
1.8893
Version
v1,v2
In Ch Ikey
LIMQQADUEULBSO-UHFFFAOYSA-N
Ob Score
40.91381740.9138171640.914
Suppress
0
Num Hdonors
0
Drug Likeness
0.311
Num Hacceptors
2
Isomeric Smiles
CCCCN=C=S
Molecule Weight
115.22
Canonical Smiles
CCCCN=C=S
Herb Alias Names
Butyl isothiocyanate592-82-51-Isothiocyanatobutanen-Butyl isothiocyanateButane, 1-isothiocyanato-1-butyl isothiocyanateISOTHIOCYANIC ACID, BUTYL ESTER1-isothiocyanato-butaneNSC 194808EINECS 209-770-4
Molecular Weight
115.050
Molecular Weight
115.2 g/mol
Molecular Formula
C5H9NS
Molecular Formula
C5H9NS
Molecular Formula
C5H9NS
Num Rotatable Bonds
3
Fda Maximum Daily Dose (Fdamdd)
0.169
Quantitative Estimate Of Drug Likeness（Qed）
0.311