EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QQF8H4W73U
EPA CompTox	DTXSID7067455

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QQF8H4W73U

EPA CompTox

DTXSID7067455


InChI Key	RCRYBQKHEDNBDN-UHFFFAOYSA-N
Smiles	CC(C)CCCCCOP(=O)(Oc1ccccc1)Oc1ccccc1
InChI	InChI=1S/C20H27O4P/c1-18(2)12-6-5-11-17-22-25(21,23-19-13-7-3-8-14-19)24-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3

InChI Key

RCRYBQKHEDNBDN-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C20H27O4P/c1-18(2)12-6-5-11-17-22-25(21,23-19-13-7-3-8-14-19)24-20-15-9-4-10-16-20/h3-4,7-10,13-16,18H,5-6,11-12,17H2,1-2H3

Property Name	Value
Molecular Formula	C20H27O4P1
Molecular Weight	362.16
AlogP	6.49
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	11.0
Polar Surface Area	44.76
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C20H27O4P1

Molecular Weight

362.16

AlogP

6.49

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

11.0

Polar Surface Area

44.76

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	29319-57-1
NORMAN SUSDAT
FDA SRS	QQF8H4W73U
PubChem	121811
ChemSpider	107090.0

Resources

Reference

CAS NUMBER

29319-57-1

NORMAN SUSDAT

FDA SRS

QQF8H4W73U

PubChem

121811

ChemSpider

107090.0

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, ISOOCTYL DIPHENYL ESTER

Structure

Physicochemical Descriptors

Cross References