EcoDrugPlus


Keyword(s):	Plastic additives ; Food Contact Chemicals
Molecule Category	Free-form

Keyword(s):

Plastic additives ; Food Contact Chemicals

Molecule Category

Free-form


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	UNJJBGNPUUVVFQ-ZJUUUORDSA-N
Smiles	CCCC(=O)O[C@H](COC(=O)CC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O
InChI	InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1

InChI Key

UNJJBGNPUUVVFQ-ZJUUUORDSA-N

Smiles

CCCC(=O)O[C@H](COC(=O)CC)CO[P@@](=O)(O)OC[C@H](N)C(=O)O

InChI

InChI=1S/C13H24NO10P/c1-3-5-12(16)24-9(6-21-11(15)4-2)7-22-25(19,20)23-8-10(14)13(17)18/h9-10H,3-8,14H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1

Property Name	Value
Molecular Formula	C13H24NO10P
Molecular Weight	385.11
AlogP	0.2
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	171.68
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C13H24NO10P

Molecular Weight

385.11

AlogP

0.2

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

171.68

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

25.0

Resources	Reference
NORMAN SUSDAT
PubChem	6323481

Resources

Reference

NORMAN SUSDAT

PubChem

6323481


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2S)-2-AMINO-3-[[(2R)-2-BUTANOYLOXY-3-PROPANOYLOXYPROPOXY]-HYDROXYPHOSPHORYL]OXYPROPANOIC ACID

Structure

Physicochemical Descriptors

Cross References