Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 29167
- Core Entity Id
- 35606
- Source Entity Count
- 1
- Preferred Name
- Pasp
- Name En
- Pubchem Id
- 129829
- Smiles Canonical
- C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
- Molecular Formula
- C10H19Cl2N2O4PS
- Molecular Weight
- 365.2190
- Inchikey
- VGLDEEJEJWQCBP-UHFFFAOYSA-N
- Inchi
- InChI=1S/C10H19Cl2N2O4PS/c11-3-5-14(6-4-12)19(17)13-9(1-7-18-19)20-8-2-10(15)16/h9H,1-8H2,(H,13,17)(H,15,16)
- Isomeric Smiles
- C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
- Cas Id
- Ob Score
- Mol Logp
- 2.4180
- Num H Donors
- 2
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 9
- Drug Likeness
- 0.4800
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Pasp
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Pasp
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
pasp
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(bis(2-chloroethyl)amino)-4-((2-carboxyethyl)thio)-, 2-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(bis(2-chloroethyl)amino)-4-((2-carboxyethyl)thio)-, 2-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
3-({2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}sulfanyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-({2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}sulfanyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-({2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl}sulfanyl)propanoic acid
Role
alias
Source
HERB_v2
Preferred
No
Name
3-({2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl}sulfanyl)propanoic acid
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-S-(Propionic acid)sulfidocyclophosphamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
4-S-(Propionic acid)sulfidocyclophosphamide
Role
alias
Source
HERB_v2
Preferred
No
Name
70396-87-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
70396-87-1
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID30990602
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID30990602
Role
alias
Source
HERB_v2
Preferred
No
Name
Propanoic acid, 3-((2-bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxide
Role
alias
Source
HERB_v2
Preferred
No
Name
propanoic acid, 3-((2-bis(2-chloroethyl)amino)(tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxide
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(bis(2-chloroethyl)amino)-4-((2-carboxyethyl)thio)-, 2-oxide3-({2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}sulfanyl)propanoic acid3-({2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl}sulfanyl)propanoic acid4-S-(Propionic acid)sulfidocyclophosphamide70396-87-1DTXSID30990602Propanoic acid, 3-((2-bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxidepropanoic acid, 3-((2-bis(2-chloroethyl)amino)(tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxide
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN038910
Tcmid
24097
Pub Chem
129829
Tcmbank
TCMBANKIN004550
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C10H19Cl2N2O4PS/c11-3-5-14(6-4-12)19(17)13-9(1-7-18-19)20-8-2-10(15)16/h9H,1-8H2,(H,13,17)(H,15,16)
Mol Wt
365.2190000000001
Smiles
C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
Mol Log P
2.418
In Ch Ikey
VGLDEEJEJWQCBP-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.48
Num Hacceptors
4
Isomeric Smiles
C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
Canonical Smiles
C1COP(=O)(NC1SCCC(=O)O)N(CCCl)CCCl
Herb Alias Names
4-S-(Propionic acid)sulfidocyclophosphamide70396-87-14-S-(Propionic acid)-sulfidocyclophosphamide3-({2-[bis(2-chloroethyl)amino]-2-oxido-1,3,2-oxazaphosphinan-4-yl}sulfanyl)propanoic acid2H-1,3,2-Oxazaphosphorine, tetrahydro-2-(bis(2-chloroethyl)amino)-4-((2-carboxyethyl)thio)-, 2-oxidePropanoic acid, 3-((2-bis(2-chloroethyl)amino)tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxideDTXSID309906023-({2-[Bis(2-chloroethyl)amino]-2-oxo-1,3,2lambda~5~-oxazaphosphinan-4-yl}sulfanyl)propanoic acidpropanoic acid, 3-((2-bis(2-chloroethyl)amino)(tetrahydro-2H-1,3,2-oxazaphosphorin-4-yl)thio)-, P-oxide
Molecular Formula
C10H19Cl2N2O4PS
Molecular Formula
C10H19Cl2N2O4PS
Num Rotatable Bonds
9