EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S8B9CID573
EPA CompTox	DTXSID40233431

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S8B9CID573

EPA CompTox

DTXSID40233431


InChI Key	HTJAVJQJNIBGMU-UHFFFAOYSA-N
Smiles	Cc1cc(C)c(C(=O)P(=O)(c2ccccc2C)c2ccccc2C)c(C)c1
InChI	InChI=1S/C24H25O2P/c1-16-14-19(4)23(20(5)15-16)24(25)27(26,21-12-8-6-10-17(21)2)22-13-9-7-11-18(22)3/h6-15H,1-5H3

InChI Key

HTJAVJQJNIBGMU-UHFFFAOYSA-N

Smiles

Cc1cc(C)c(C(=O)P(=O)(c2ccccc2C)c2ccccc2C)c(C)c1

InChI

InChI=1S/C24H25O2P/c1-16-14-19(4)23(20(5)15-16)24(25)27(26,21-12-8-6-10-17(21)2)22-13-9-7-11-18(22)3/h6-15H,1-5H3

Property Name	Value
Molecular Formula	C24H25O2P1
Molecular Weight	376.16
AlogP	5.38
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	34.14
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C24H25O2P1

Molecular Weight

376.16

AlogP

5.38

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

34.14

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	84455-37-8
NORMAN SUSDAT
FDA SRS	S8B9CID573
PubChem	20201894
ChemSpider	14835442.0

Resources

Reference

CAS NUMBER

84455-37-8

NORMAN SUSDAT

FDA SRS

S8B9CID573

PubChem

20201894

ChemSpider

14835442.0

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...

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Last update: Monday, 3 November 2025

(2,4,6-TRIMETHYLBENZOYL)BIS(O-TOLYL)PHOSPHINE OXIDE

Structure

Physicochemical Descriptors

Cross References