EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	USZKGISFVCMAAL-UHFFFAOYSA-N
Smiles	O=P(OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)(OC4=CC=C(C=C4C(C=5C=CC=CC5)C)C(C=6C=CC=CC6)C)OC7=CC=C(C=C7C(C=8C=CC=CC8)C)C(C=9C=CC=CC9)C
InChI	InChI=1/C66H63O4P/c1-46(52-25-13-7-14-26-52)58-37-40-64(61(43-58)49(4)55-31-19-10-20-32-55)68-71(67,69-65-41-38-59(47(2)53-27-15-8-16-28-53)44-62(65)50(5)56-33-21-11-22-34-56)70-66-42-39-60(48(3)54-29-17-9-18-30-54)45-63(66)51(6)57-35-23-12-24-36-57/h7-51H,1-6H3

InChI Key

USZKGISFVCMAAL-UHFFFAOYSA-N

Smiles

O=P(OC1=CC=C(C=C1C(C=2C=CC=CC2)C)C(C=3C=CC=CC3)C)(OC4=CC=C(C=C4C(C=5C=CC=CC5)C)C(C=6C=CC=CC6)C)OC7=CC=C(C=C7C(C=8C=CC=CC8)C)C(C=9C=CC=CC9)C

InChI

InChI=1/C66H63O4P/c1-46(52-25-13-7-14-26-52)58-37-40-64(61(43-58)49(4)55-31-19-10-20-32-55)68-71(67,69-65-41-38-59(47(2)53-27-15-8-16-28-53)44-62(65)50(5)56-33-21-11-22-34-56)70-66-42-39-60(48(3)54-29-17-9-18-30-54)45-63(66)51(6)57-35-23-12-24-36-57/h7-51H,1-6H3

Property Name	Value
Molecular Formula	C66H63O4P
Molecular Weight	950.45
AlogP	18.24
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	18.0
Polar Surface Area	44.76
Heavy Atoms	71.0

Property Name

Value

Molecular Formula

C66H63O4P

Molecular Weight

950.45

AlogP

18.24

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

18.0

Polar Surface Area

44.76

Heavy Atoms

71.0

Resources	Reference
CAS NUMBER	20812-18-4
NORMAN SUSDAT
PubChem	3015096

Resources

Reference

CAS NUMBER

20812-18-4

NORMAN SUSDAT

PubChem

3015096

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...

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Last update: Monday, 3 November 2025

TRIS(2,4-BIS(1-PHENYLETHYL)PHENYL) PHOSPHATE

Structure

Physicochemical Descriptors

Cross References