EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WN9UX62WRE
EPA CompTox	DTXSID6063066

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WN9UX62WRE

EPA CompTox

DTXSID6063066


InChI Key	AUPWKFREAREWIL-UHFFFAOYSA-N
Smiles	CCCCCCOCCOP(=O)(O)OCCOCCCCCC
InChI	InChI=1S/C16H35O6P/c1-3-5-7-9-11-19-13-15-21-23(17,18)22-16-14-20-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)

InChI Key

AUPWKFREAREWIL-UHFFFAOYSA-N

Smiles

CCCCCCOCCOP(=O)(O)OCCOCCCCCC

InChI

InChI=1S/C16H35O6P/c1-3-5-7-9-11-19-13-15-21-23(17,18)22-16-14-20-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H35O6P1
Molecular Weight	354.22
AlogP	4.31
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	74.22
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H35O6P1

Molecular Weight

354.22

AlogP

4.31

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

74.22

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	3538-36-1
NORMAN SUSDAT
FDA SRS	WN9UX62WRE
PubChem	77078
ChemSpider	69524.0

Resources

Reference

CAS NUMBER

3538-36-1

NORMAN SUSDAT

FDA SRS

WN9UX62WRE

PubChem

77078

ChemSpider

69524.0

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

ETHANOL, 2-(HEXYLOXY)-, HYDROGEN PHOSPHATE

Structure

Physicochemical Descriptors

Cross References