EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80234063

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80234063


InChI Key	YZCUNXFZNBIBIK-OAQYLSRUSA-N
Smiles	NCCOP(=O)(O)OCC1COCCCCCCCCCCCCCCCCO1
InChI	InChI=1S/C21H44NO6P/c22-15-18-27-29(23,24)28-20-21-19-25-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-26-21/h21H,1-20,22H2,(H,23,24)/t21-/m1/s1

InChI Key

YZCUNXFZNBIBIK-OAQYLSRUSA-N

Smiles

NCCOP(=O)(O)OCC1COCCCCCCCCCCCCCCCCO1

InChI

InChI=1S/C21H44NO6P/c22-15-18-27-29(23,24)28-20-21-19-25-16-13-11-9-7-5-3-1-2-4-6-8-10-12-14-17-26-21/h21H,1-20,22H2,(H,23,24)/t21-/m1/s1

Property Name	Value
Molecular Formula	C21H44N1O6P1
Molecular Weight	437.29
AlogP	4.96
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	100.24
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C21H44N1O6P1

Molecular Weight

437.29

AlogP

4.96

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

100.24

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	85006-06-0
NORMAN SUSDAT
PubChem	44149045
ChemSpider	21164515.0

Resources

Reference

CAS NUMBER

85006-06-0

NORMAN SUSDAT

PubChem

44149045

ChemSpider

21164515.0

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-AMINOETHYL (R)-1,4-DIOXACYCLOICOS-2-YLMETHYL HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References