EcoDrugPlus


Keyword(s):	Indoor Environment Substances ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	5BC2RZ81NG

Keyword(s):

Indoor Environment Substances ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

5BC2RZ81NG


InChI Key	BOTWFXYSPFMFNR-PYDDKJGSSA-N
Smiles	CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCO
InChI	InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

InChI Key

BOTWFXYSPFMFNR-PYDDKJGSSA-N

Smiles

CC(C)CCC[C@@H](C)CCC[C@@H](C)CCCC(C)=CCO

InChI

InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1

Property Name	Value
Molecular Formula	C20H40O1
Molecular Weight	296.31
AlogP	6.36
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	13.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H40O1

Molecular Weight

296.31

AlogP

6.36

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

13.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	123164-54-5
NORMAN SUSDAT
FDA SRS	5BC2RZ81NG
PubChem	5280435
ChemSpider	4444094.0

Resources

Reference

CAS NUMBER

123164-54-5

NORMAN SUSDAT

FDA SRS

5BC2RZ81NG

PubChem

5280435

ChemSpider

4444094.0

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

PHYTOL

Structure

Physicochemical Descriptors

Cross References