EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00693936

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00693936


InChI Key	FIXMIXZULLAMCB-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O
InChI	InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)

InChI Key

FIXMIXZULLAMCB-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)NCCOP(=O)(O)OCC(CO)O

InChI

InChI=1S/C21H44NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)22-16-17-28-30(26,27)29-19-20(24)18-23/h20,23-24H,2-19H2,1H3,(H,22,25)(H,26,27)

Property Name	Value
Molecular Formula	C21H44N1O7P1
Molecular Weight	453.29
AlogP	4.91
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	22.0
Polar Surface Area	128.81
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C21H44N1O7P1

Molecular Weight

453.29

AlogP

4.91

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

22.0

Polar Surface Area

128.81

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	100575-09-5
NORMAN SUSDAT
PubChem	53393933
ChemSpider	26457961.0

Resources

Reference

CAS NUMBER

100575-09-5

NORMAN SUSDAT

PubChem

53393933

ChemSpider

26457961.0

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

2,3-DIHYDROXYPROPYL 2-(HEXADECANOYLAMINO)ETHYL HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References