EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F4K95A7MAU
EPA CompTox	DTXSID10158400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F4K95A7MAU

EPA CompTox

DTXSID10158400


InChI Key	BXYCHPONLSDFMX-UHFFFAOYSA-N
Smiles	Cc1c(OP(=O)(Oc2ccc(cc2)C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3)Oc3c(C)cccc3)cc2)Oc2c(C)cccc2)cccc1
InChI	InChI=1S/C43H42O8P2/c1-31-15-7-11-19-39(31)48-52(44,49-40-20-12-8-16-32(40)2)46-37-27-23-35(24-28-37)43(5,6)36-25-29-38(30-26-36)47-53(45,50-41-21-13-9-17-33(41)3)51-42-22-14-10-18-34(42)4/h7-30H,1-6H3

InChI Key

BXYCHPONLSDFMX-UHFFFAOYSA-N

Smiles

Cc1c(OP(=O)(Oc2ccc(cc2)C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3)Oc3c(C)cccc3)cc2)Oc2c(C)cccc2)cccc1

InChI

InChI=1S/C43H42O8P2/c1-31-15-7-11-19-39(31)48-52(44,49-40-20-12-8-16-32(40)2)46-37-27-23-35(24-28-37)43(5,6)36-25-29-38(30-26-36)47-53(45,50-41-21-13-9-17-33(41)3)51-42-22-14-10-18-34(42)4/h7-30H,1-6H3

Property Name	Value
Molecular Formula	C43H42O8P2
Molecular Weight	748.24
AlogP	12.54
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	14.0
Polar Surface Area	89.52
Heavy Atoms	53.0

Property Name

Value

Molecular Formula

C43H42O8P2

Molecular Weight

748.24

AlogP

12.54

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

14.0

Polar Surface Area

89.52

Heavy Atoms

53.0

Resources	Reference
CAS NUMBER	13385-20-1
NORMAN SUSDAT
FDA SRS	F4K95A7MAU
PubChem	83394
ChemSpider	75251.0

Resources

Reference

CAS NUMBER

13385-20-1

NORMAN SUSDAT

FDA SRS

F4K95A7MAU

PubChem

83394

ChemSpider

75251.0

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

ISOPROPYLIDENEDI-P-PHENYLENE TETRA-O-TOLYL BIS(PHOSPHATE)

Structure

Physicochemical Descriptors

Cross References