EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D75F9X6E82
EPA CompTox	DTXSID7069780

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D75F9X6E82

EPA CompTox

DTXSID7069780


InChI Key	CXWZTSQXXIMONI-UHFFFAOYSA-N
Smiles	CC(C)CCOCCOCCOCCOCCOP(=O)(O)O
InChI	InChI=1S/C13H29O8P/c1-13(2)3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-22(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)

InChI Key

CXWZTSQXXIMONI-UHFFFAOYSA-N

Smiles

CC(C)CCOCCOCCOCCOCCOP(=O)(O)O

InChI

InChI=1S/C13H29O8P/c1-13(2)3-4-17-5-6-18-7-8-19-9-10-20-11-12-21-22(14,15)16/h13H,3-12H2,1-2H3,(H2,14,15,16)

Property Name	Value
Molecular Formula	C13H29O8P1
Molecular Weight	344.16
AlogP	1.21
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	16.0
Polar Surface Area	103.68
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C13H29O8P1

Molecular Weight

344.16

AlogP

1.21

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

16.0

Polar Surface Area

103.68

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	63217-09-4
NORMAN SUSDAT
FDA SRS	D75F9X6E82
PubChem	113137
ChemSpider	101400.0

Resources

Reference

CAS NUMBER

63217-09-4

NORMAN SUSDAT

FDA SRS

D75F9X6E82

PubChem

113137

ChemSpider

101400.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

3,6,9,12-TETRAOXAHEXADECAN-1-OL, 15-METHYL-, DIHYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References