EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40888849

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40888849


InChI Key	PRMDDINQJXOMDC-UHFFFAOYSA-N
Smiles	CC(CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C
InChI	InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3

InChI Key

PRMDDINQJXOMDC-UHFFFAOYSA-N

Smiles

CC(CC(c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C)c1cc(C2CCCCC2)c(O)cc1C

InChI

InChI=1S/C43H58O3/c1-27(34-24-37(41(44)21-28(34)2)31-14-8-5-9-15-31)20-40(35-25-38(42(45)22-29(35)3)32-16-10-6-11-17-32)36-26-39(43(46)23-30(36)4)33-18-12-7-13-19-33/h21-27,31-33,40,44-46H,5-20H2,1-4H3

Property Name	Value
Molecular Formula	C43H58O3
Molecular Weight	622.44
AlogP	12.2
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	60.69
Heavy Atoms	46.0

Property Name

Value

Molecular Formula

C43H58O3

Molecular Weight

622.44

AlogP

12.2

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

60.69

Heavy Atoms

46.0

Resources	Reference
CAS NUMBER	111850-25-0
NORMAN SUSDAT
PubChem	14228559
ChemSpider	10638013.0

Resources

Reference

CAS NUMBER

111850-25-0

NORMAN SUSDAT

PubChem

14228559

ChemSpider

10638013.0

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

PHENOL, 4,4',4''-(1-METHYL-1-PROPANYL-3-YLIDENE)TRIS[2-CYCLOHEXYL-5-METHYL-

Structure

Physicochemical Descriptors

Cross References