EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	VV41XXJ67L
EPA CompTox	DTXSID70883645

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

VV41XXJ67L

EPA CompTox

DTXSID70883645


InChI Key	IQDXAJNQKSIPGB-HQSZAHFGSA-N
Smiles	CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C=C
InChI	InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+

InChI Key

IQDXAJNQKSIPGB-HQSZAHFGSA-N

Smiles

CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC(C)(O)C=C

InChI

InChI=1S/C20H34O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,11,13,15,21H,1,8-10,12,14,16H2,2-6H3/b18-13+,19-15+

Property Name	Value
Molecular Formula	C20H34O1
Molecular Weight	290.26
AlogP	6.12
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	10.0
Polar Surface Area	20.23
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C20H34O1

Molecular Weight

290.26

AlogP

6.12

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

10.0

Polar Surface Area

20.23

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	1113-21-9
NORMAN SUSDAT
FDA SRS	VV41XXJ67L
PubChem	5365872
ChemSpider	4517814.0

Resources

Reference

CAS NUMBER

1113-21-9

NORMAN SUSDAT

FDA SRS

VV41XXJ67L

PubChem

5365872

ChemSpider

4517814.0

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

1,6,10,14-HEXADECATETRAEN-3-OL, 3,7,11,15-TETRAMETHYL-, (6E,10E)-

Structure

Physicochemical Descriptors

Cross References