EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	445Q8M6UUR
EPA CompTox	DTXSID3071191

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

445Q8M6UUR

EPA CompTox

DTXSID3071191


InChI Key	CGYONFZXYNCFCN-UHFFFAOYSA-N
Smiles	CC(C)c1c(cc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)C(C)C
InChI	InChI=1S/C24H27O4P/c1-18(2)23-16-15-22(17-24(23)19(3)4)28-29(25,26-20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-19H,1-4H3

InChI Key

CGYONFZXYNCFCN-UHFFFAOYSA-N

Smiles

CC(C)c1c(cc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)C(C)C

InChI

InChI=1S/C24H27O4P/c1-18(2)23-16-15-22(17-24(23)19(3)4)28-29(25,26-20-11-7-5-8-12-20)27-21-13-9-6-10-14-21/h5-19H,1-4H3

Property Name	Value
Molecular Formula	C24H27O4P1
Molecular Weight	410.16
AlogP	7.58
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	44.76
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C24H27O4P1

Molecular Weight

410.16

AlogP

7.58

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

44.76

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	68155-51-1
NORMAN SUSDAT
FDA SRS	445Q8M6UUR
PubChem	109653
ChemSpider	98551.0

Resources

Reference

CAS NUMBER

68155-51-1

NORMAN SUSDAT

FDA SRS

445Q8M6UUR

PubChem

109653

ChemSpider

98551.0

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

3,4-DIISOPROPYLPHENYL DIPHENYL PHOSPHATE

Structure

Physicochemical Descriptors

Cross References