EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3R479CL9N7
EPA CompTox	DTXSID8064010

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3R479CL9N7

EPA CompTox

DTXSID8064010


InChI Key	DNYCICZKXQGHBJ-UHFFFAOYSA-N
Smiles	CC(C)(C)CC(C)(C)c1cc(c(O)cc1)C(C)(C)CC(C)(C)C
InChI	InChI=1S/C22H38O/c1-19(2,3)14-21(7,8)16-11-12-18(23)17(13-16)22(9,10)15-20(4,5)6/h11-13,23H,14-15H2,1-10H3

InChI Key

DNYCICZKXQGHBJ-UHFFFAOYSA-N

Smiles

CC(C)(C)CC(C)(C)c1cc(c(O)cc1)C(C)(C)CC(C)(C)C

InChI

InChI=1S/C22H38O/c1-19(2,3)14-21(7,8)16-11-12-18(23)17(13-16)22(9,10)15-20(4,5)6/h11-13,23H,14-15H2,1-10H3

Property Name	Value
Molecular Formula	C22H38O1
Molecular Weight	318.29
AlogP	6.82
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C22H38O1

Molecular Weight

318.29

AlogP

6.82

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	5806-72-4
NORMAN SUSDAT
FDA SRS	3R479CL9N7
PubChem	79870
ChemSpider	1611.0

Resources

Reference

CAS NUMBER

5806-72-4

NORMAN SUSDAT

FDA SRS

3R479CL9N7

PubChem

79870

ChemSpider

1611.0

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, 2,4-BIS(1,1,3,3-TETRAMETHYLBUTYL)-

Structure

Physicochemical Descriptors

Cross References