EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID60979400

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID60979400


InChI Key	GRKJROPMIVLNDL-UHFFFAOYSA-N
Smiles	O=P(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)(OC=3C=CC=CC3C(C=4C=CC=CC4)(C)C)OC=5C=CC=CC5C(C=6C=CC=CC6)(C)C
InChI	InChI=1/C45H45O4P/c1-43(2,34-22-10-7-11-23-34)37-28-16-19-31-40(37)47-50(46,48-41-32-20-17-29-38(41)44(3,4)35-24-12-8-13-25-35)49-42-33-21-18-30-39(42)45(5,6)36-26-14-9-15-27-36/h7-33H,1-6H3

InChI Key

GRKJROPMIVLNDL-UHFFFAOYSA-N

Smiles

O=P(OC=1C=CC=CC1C(C=2C=CC=CC2)(C)C)(OC=3C=CC=CC3C(C=4C=CC=CC4)(C)C)OC=5C=CC=CC5C(C=6C=CC=CC6)(C)C

InChI

InChI=1/C45H45O4P/c1-43(2,34-22-10-7-11-23-34)37-28-16-19-31-40(37)47-50(46,48-41-32-20-17-29-38(41)44(3,4)35-24-12-8-13-25-35)49-42-33-21-18-30-39(42)45(5,6)36-26-14-9-15-27-36/h7-33H,1-6H3

Property Name	Value
Molecular Formula	C45H45O4P
Molecular Weight	680.31
AlogP	12.31
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	44.76
Heavy Atoms	50.0

Property Name

Value

Molecular Formula

C45H45O4P

Molecular Weight

680.31

AlogP

12.31

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

44.76

Heavy Atoms

50.0

Resources	Reference
CAS NUMBER	63302-98-7
NORMAN SUSDAT
PubChem	19814548

Resources

Reference

CAS NUMBER

63302-98-7

NORMAN SUSDAT

PubChem

19814548

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[(1-METHYL-1-PHENYLETHYL)PHENYL] PHOSPHATE

Structure

Physicochemical Descriptors

Cross References