EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5M32DK8XA8
EPA CompTox	DTXSID9064130

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5M32DK8XA8

EPA CompTox

DTXSID9064130


InChI Key	COIOYMYWGDAQPM-UHFFFAOYSA-N
Smiles	Cc1c(cccc1)P(c1c(C)cccc1)c1c(C)cccc1
InChI	InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3

InChI Key

COIOYMYWGDAQPM-UHFFFAOYSA-N

Smiles

Cc1c(cccc1)P(c1c(C)cccc1)c1c(C)cccc1

InChI

InChI=1S/C21H21P/c1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3/h4-15H,1-3H3

Property Name	Value
Molecular Formula	C21H21P1
Molecular Weight	304.14
AlogP	4.37
Number of Rotational Bond	3.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H21P1

Molecular Weight

304.14

AlogP

4.37

Number of Rotational Bond

3.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6163-58-2
NORMAN SUSDAT
FDA SRS	5M32DK8XA8
PubChem	80271
ChemSpider	72513.0

Resources

Reference

CAS NUMBER

6163-58-2

NORMAN SUSDAT

FDA SRS

5M32DK8XA8

PubChem

80271

ChemSpider

72513.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PHOSPHINE, TRIS(2-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References