EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID70928525

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID70928525


InChI Key	XUHUMYVYHLHMCD-UHFFFAOYSA-N
Smiles	O(C=1C=CC=CC1C2CCCCC2)P(OC=3C=CC=CC3C4CCCCC4)OC=5C=CC=CC5C6CCCCC6
InChI	InChI=1/C36H45O3P/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)37-40(38-35-26-14-11-23-32(35)29-18-6-2-7-19-29)39-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h10-15,22-30H,1-9,16-21H2

InChI Key

XUHUMYVYHLHMCD-UHFFFAOYSA-N

Smiles

O(C=1C=CC=CC1C2CCCCC2)P(OC=3C=CC=CC3C4CCCCC4)OC=5C=CC=CC5C6CCCCC6

InChI

InChI=1/C36H45O3P/c1-4-16-28(17-5-1)31-22-10-13-25-34(31)37-40(38-35-26-14-11-23-32(35)29-18-6-2-7-19-29)39-36-27-15-12-24-33(36)30-20-8-3-9-21-30/h10-15,22-30H,1-9,16-21H2

Property Name	Value
Molecular Formula	C36H45O3P
Molecular Weight	556.31
AlogP	11.59
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	27.69
Heavy Atoms	40.0

Property Name

Value

Molecular Formula

C36H45O3P

Molecular Weight

556.31

AlogP

11.59

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

27.69

Heavy Atoms

40.0

Resources	Reference
CAS NUMBER	13423-78-4
NORMAN SUSDAT
PubChem	83433

Resources

Reference

CAS NUMBER

13423-78-4

NORMAN SUSDAT

PubChem

83433

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(2-CYCLOHEXYLPHENYL) PHOSPHITE

Structure

Physicochemical Descriptors

Cross References