EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID10173219

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID10173219


InChI Key	WBGDNDKJQZGXRE-UHFFFAOYSA-N
Smiles	CCC(CC)(CC)CC1=C(O)C=C(C=C1)C(C)(C)C1=CC(CC(CC)(CC)CC)=C(O)C=C1
InChI	InChI=1S/C31H48O2/c1-9-30(10-2,11-3)21-23-15-16-26(20-28(23)33)29(7,8)25-17-18-27(32)24(19-25)22-31(12-4,13-5)14-6/h15-20,32-33H,9-14,21-22H2,1-8H3

InChI Key

WBGDNDKJQZGXRE-UHFFFAOYSA-N

Smiles

CCC(CC)(CC)CC1=C(O)C=C(C=C1)C(C)(C)C1=CC(CC(CC)(CC)CC)=C(O)C=C1

InChI

InChI=1S/C31H48O2/c1-9-30(10-2,11-3)21-23-15-16-26(20-28(23)33)29(7,8)25-17-18-27(32)24(19-25)22-31(12-4,13-5)14-6/h15-20,32-33H,9-14,21-22H2,1-8H3

Property Name	Value
Molecular Formula	C31H48O2
Molecular Weight	452.37
AlogP	8.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	12.0
Polar Surface Area	40.46
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C31H48O2

Molecular Weight

452.37

AlogP

8.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

12.0

Polar Surface Area

40.46

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	19546-20-4
NORMAN SUSDAT
PubChem	88147

Resources

Reference

CAS NUMBER

19546-20-4

NORMAN SUSDAT

PubChem

88147

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

2,2-BIS(3,5-DI-N-OCTYL-4-HYDROXYPHENYL)PROPANE

Structure

Physicochemical Descriptors

Cross References