EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U3CX4L7DVA
EPA CompTox	DTXSID10175556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U3CX4L7DVA

EPA CompTox

DTXSID10175556


InChI Key	PEGCITODQASXKH-UHFFFAOYSA-N
Smiles	CP(=O)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3

InChI Key

PEGCITODQASXKH-UHFFFAOYSA-N

Smiles

CP(=O)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C13H13OP/c1-15(14,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11H,1H3

Property Name	Value
Molecular Formula	C13H13O1P1
Molecular Weight	216.07
AlogP	2.63
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H13O1P1

Molecular Weight

216.07

AlogP

2.63

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	2129-89-7
NORMAN SUSDAT
FDA SRS	U3CX4L7DVA
PubChem	75041
ChemSpider	67594.0

Resources

Reference

CAS NUMBER

2129-89-7

NORMAN SUSDAT

FDA SRS

U3CX4L7DVA

PubChem

75041

ChemSpider

67594.0

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 OXIDE, DIPHENYLMETHYL-

Structure

Physicochemical Descriptors

Cross References