EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PF5BT47LZ8
EPA CompTox	DTXSID3061217

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PF5BT47LZ8

EPA CompTox

DTXSID3061217


InChI Key	UYUUAUOYLFIRJG-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)P(c1ccc(OC)cc1)c1ccc(OC)cc1
InChI	InChI=1S/C21H21O3P/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21/h4-15H,1-3H3

InChI Key

UYUUAUOYLFIRJG-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)P(c1ccc(OC)cc1)c1ccc(OC)cc1

InChI

InChI=1S/C21H21O3P/c1-22-16-4-10-19(11-5-16)25(20-12-6-17(23-2)7-13-20)21-14-8-18(24-3)9-15-21/h4-15H,1-3H3

Property Name	Value
Molecular Formula	C21H21O3P1
Molecular Weight	352.12
AlogP	3.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	6.0
Polar Surface Area	27.69
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C21H21O3P1

Molecular Weight

352.12

AlogP

3.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

6.0

Polar Surface Area

27.69

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	855-38-9
NORMAN SUSDAT
FDA SRS	PF5BT47LZ8
PubChem	70071
ChemSpider	63260.0

Resources

Reference

CAS NUMBER

855-38-9

NORMAN SUSDAT

FDA SRS

PF5BT47LZ8

PubChem

70071

ChemSpider

63260.0

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(4-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References