EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	PECIZVZMWBESKB-PFONDFGASA-N
Smiles	O=C(OCC(CC)CCCC)CCCCCCCCCCCC=CCCCCCCCC
InChI	InChI=1/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3

InChI Key

PECIZVZMWBESKB-PFONDFGASA-N

Smiles

O=C(OCC(CC)CCCC)CCCCCCCCCCCC=CCCCCCCCC

InChI

InChI=1/C30H58O2/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27-30(31)32-28-29(6-3)26-8-5-2/h14-15,29H,4-13,16-28H2,1-3H3

Property Name	Value
Molecular Formula	C30H58O2
Molecular Weight	450.44
AlogP	10.34
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	25.0
Polar Surface Area	26.3
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C30H58O2

Molecular Weight

450.44

AlogP

10.34

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

25.0

Polar Surface Area

26.3

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	94094-62-9
NORMAN SUSDAT
PubChem	20833813

Resources

Reference

CAS NUMBER

94094-62-9

NORMAN SUSDAT

PubChem

20833813

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...

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Last update: Monday, 3 November 2025

2-ETHYLHEXYL (Z)-DOCOS-13-ENOATE

Structure

Physicochemical Descriptors

Cross References