EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9YR9DA72RU
EPA CompTox	DTXSID9069136

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9YR9DA72RU

EPA CompTox

DTXSID9069136


InChI Key	NQOFUSUDAMVORD-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOP(=O)(OCCCCCC(C)C)Oc1ccccc1
InChI	InChI=1S/C22H39O4P/c1-20(2)14-8-6-12-18-24-27(23,26-22-16-10-5-11-17-22)25-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3

InChI Key

NQOFUSUDAMVORD-UHFFFAOYSA-N

Smiles

CC(C)CCCCCOP(=O)(OCCCCCC(C)C)Oc1ccccc1

InChI

InChI=1S/C22H39O4P/c1-20(2)14-8-6-12-18-24-27(23,26-22-16-10-5-11-17-22)25-19-13-7-9-15-21(3)4/h5,10-11,16-17,20-21H,6-9,12-15,18-19H2,1-4H3

Property Name	Value
Molecular Formula	C22H39O4P1
Molecular Weight	398.26
AlogP	7.64
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	16.0
Polar Surface Area	44.76
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H39O4P1

Molecular Weight

398.26

AlogP

7.64

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

16.0

Polar Surface Area

44.76

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	56846-22-1
NORMAN SUSDAT
FDA SRS	9YR9DA72RU
PubChem	92547
ChemSpider	83553.0

Resources

Reference

CAS NUMBER

56846-22-1

NORMAN SUSDAT

FDA SRS

9YR9DA72RU

PubChem

92547

ChemSpider

83553.0

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

DIISOOCTYL PHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References