EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HN844S3C6X
EPA CompTox	DTXSID1074597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HN844S3C6X

EPA CompTox

DTXSID1074597


InChI Key	SFENPMLASUEABX-UHFFFAOYSA-N
Smiles	CCCCCCOP(=O)(OCCCCCC)OCCCCCC
InChI	InChI=1S/C18H39O4P/c1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3

InChI Key

SFENPMLASUEABX-UHFFFAOYSA-N

Smiles

CCCCCCOP(=O)(OCCCCCC)OCCCCCC

InChI

InChI=1S/C18H39O4P/c1-4-7-10-13-16-20-23(19,21-17-14-11-8-5-2)22-18-15-12-9-6-3/h4-18H2,1-3H3

Property Name	Value
Molecular Formula	C18H39O4P1
Molecular Weight	350.26
AlogP	6.89
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	44.76
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H39O4P1

Molecular Weight

350.26

AlogP

6.89

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

44.76

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2528-39-4
NORMAN SUSDAT
FDA SRS	HN844S3C6X
PubChem	75666
ChemSpider	68186.0

Resources

Reference

CAS NUMBER

2528-39-4

NORMAN SUSDAT

FDA SRS

HN844S3C6X

PubChem

75666

ChemSpider

68186.0

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

PHOSPHORIC ACID, TRIHEXYL ESTER

Structure

Physicochemical Descriptors

Cross References