EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7073806

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7073806


InChI Key	SXXPTCXIFIOPQF-UHFFFAOYSA-N
Smiles	COc1ccccc1P(CCCP(c1ccccc1OC)c1ccccc1OC)c1ccccc1OC
InChI	InChI=1S/C31H34O4P2/c1-32-24-14-5-9-18-28(24)36(29-19-10-6-15-25(29)33-2)22-13-23-37(30-20-11-7-16-26(30)34-3)31-21-12-8-17-27(31)35-4/h5-12,14-21H,13,22-23H2,1-4H3

InChI Key

SXXPTCXIFIOPQF-UHFFFAOYSA-N

Smiles

COc1ccccc1P(CCCP(c1ccccc1OC)c1ccccc1OC)c1ccccc1OC

InChI

InChI=1S/C31H34O4P2/c1-32-24-14-5-9-18-28(24)36(29-19-10-6-15-25(29)33-2)22-13-23-37(30-20-11-7-16-26(30)34-3)31-21-12-8-17-27(31)35-4/h5-12,14-21H,13,22-23H2,1-4H3

Property Name	Value
Molecular Formula	C31H34O4P2
Molecular Weight	532.19
AlogP	5.68
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	12.0
Polar Surface Area	36.92
Heavy Atoms	37.0

Property Name

Value

Molecular Formula

C31H34O4P2

Molecular Weight

532.19

AlogP

5.68

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

12.0

Polar Surface Area

36.92

Heavy Atoms

37.0

Resources	Reference
CAS NUMBER	116163-96-3
NORMAN SUSDAT
PubChem	189376
ChemSpider	164533.0

Resources

Reference

CAS NUMBER

116163-96-3

NORMAN SUSDAT

PubChem

189376

ChemSpider

164533.0

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

PHOSPHINE, 1,3-PROPANEDIYLBIS[BIS(2-METHOXYPHENYL)-

Structure

Physicochemical Descriptors

Cross References