EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80239856

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80239856


InChI Key	IGAFVWYTUFDIMM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC
InChI	InChI=1S/C30H60O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(31)34-29-28-33-27-26-32-25-6-4-2/h3-29H2,1-2H3

InChI Key

IGAFVWYTUFDIMM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)OCCOCCOCCCC

InChI

InChI=1S/C30H60O4/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-30(31)34-29-28-33-27-26-32-25-6-4-2/h3-29H2,1-2H3

Property Name	Value
Molecular Formula	C30H60O4
Molecular Weight	484.45
AlogP	9.18
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	29.0
Polar Surface Area	44.76
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C30H60O4

Molecular Weight

484.45

AlogP

9.18

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

29.0

Polar Surface Area

44.76

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	93894-15-6
NORMAN SUSDAT
PubChem	3022832
ChemSpider	2289232.0

Resources

Reference

CAS NUMBER

93894-15-6

NORMAN SUSDAT

PubChem

3022832

ChemSpider

2289232.0

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...

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Last update: Monday, 3 November 2025

2-(2-BUTOXYETHOXY)ETHYL DOCOSANOATE

Structure

Physicochemical Descriptors

Cross References