EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H64XF7T8LW
EPA CompTox	DTXSID90197099

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H64XF7T8LW

EPA CompTox

DTXSID90197099


InChI Key	IIOSDXGZLBPOHD-UHFFFAOYSA-N
Smiles	COc1c(cccc1)P(c1c(OC)cccc1)c1c(OC)cccc1
InChI	InChI=1S/C21H21O3P/c1-22-16-10-4-7-13-19(16)25(20-14-8-5-11-17(20)23-2)21-15-9-6-12-18(21)24-3/h4-15H,1-3H3

InChI Key

IIOSDXGZLBPOHD-UHFFFAOYSA-N

Smiles

COc1c(cccc1)P(c1c(OC)cccc1)c1c(OC)cccc1

InChI

InChI=1S/C21H21O3P/c1-22-16-10-4-7-13-19(16)25(20-14-8-5-11-17(20)23-2)21-15-9-6-12-18(21)24-3/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	4731-65-1
NORMAN SUSDAT
FDA SRS	H64XF7T8LW
PubChem	78464
ChemSpider	70829.0

Resources

Reference

CAS NUMBER

4731-65-1

NORMAN SUSDAT

FDA SRS

H64XF7T8LW

PubChem

78464

ChemSpider

70829.0

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

TRIS(O-METHOXYPHENYL)PHOSPHINE

Structure

Physicochemical Descriptors

Cross References