EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20962095

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20962095


InChI Key	NDNKKBFJVPZPRQ-UHFFFAOYSA-N
Smiles	OC(COC=1C=CC=CC1)COC2=CC=C(C=C2)C(C3=CC=C(OCC(O)COC=4C=CC=CC4)C=C3)(C)C
InChI	InChI=1/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3

InChI Key

NDNKKBFJVPZPRQ-UHFFFAOYSA-N

Smiles

OC(COC=1C=CC=CC1)COC2=CC=C(C=C2)C(C3=CC=C(OCC(O)COC=4C=CC=CC4)C=C3)(C)C

InChI

InChI=1/C33H36O6/c1-33(2,25-13-17-31(18-14-25)38-23-27(34)21-36-29-9-5-3-6-10-29)26-15-19-32(20-16-26)39-24-28(35)22-37-30-11-7-4-8-12-30/h3-20,27-28,34-35H,21-24H2,1-2H3

Property Name	Value
Molecular Formula	C33H36O6
Molecular Weight	528.25
AlogP	5.65
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	77.38
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C33H36O6

Molecular Weight

528.25

AlogP

5.65

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

77.38

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	41945-72-6
NORMAN SUSDAT
PubChem	6451805

Resources

Reference

CAS NUMBER

41945-72-6

NORMAN SUSDAT

PubChem

6451805

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

1,1'-[ISOPROPYLIDENEBIS(P-PHENYLENEOXY)]BIS[3-PHENOXYPROPAN-2-OL]

Structure

Physicochemical Descriptors

Cross References