EcoDrugPlus


Keyword(s):	Industrial Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID7068346

Keyword(s):

Industrial Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID7068346


InChI Key	PWIVQRVFDLNJPF-UHFFFAOYSA-N
Smiles	OC=1C(=CC(=CC1C(C)(C)C)C2OCC3(CO2)COC(OC3)C=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C
InChI	InChI=1/C35H52O6/c1-31(2,3)23-13-21(14-24(27(23)36)32(4,5)6)29-38-17-35(18-39-29)19-40-30(41-20-35)22-15-25(33(7,8)9)28(37)26(16-22)34(10,11)12/h13-16,29-30,36-37H,17-20H2,1-12H3

InChI Key

PWIVQRVFDLNJPF-UHFFFAOYSA-N

Smiles

OC=1C(=CC(=CC1C(C)(C)C)C2OCC3(CO2)COC(OC3)C=4C=C(C(O)=C(C4)C(C)(C)C)C(C)(C)C)C(C)(C)C

InChI

InChI=1/C35H52O6/c1-31(2,3)23-13-21(14-24(27(23)36)32(4,5)6)29-38-17-35(18-39-29)19-40-30(41-20-35)22-15-25(33(7,8)9)28(37)26(16-22)34(10,11)12/h13-16,29-30,36-37H,17-20H2,1-12H3

Property Name	Value
Molecular Formula	C35H52O6
Molecular Weight	568.38
AlogP	8.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	77.38
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C35H52O6

Molecular Weight

568.38

AlogP

8.07

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

77.38

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	41715-24-6
NORMAN SUSDAT
PubChem	170566

Resources

Reference

CAS NUMBER

41715-24-6

NORMAN SUSDAT

PubChem

170566

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

4,4'-(2,4,8,10-TETRAOXASPIRO[5.5]UNDECANE-3,9-DIYL)BIS[2,6-DI-TERT-BUTYLPHENOL]

Structure

Physicochemical Descriptors

Cross References