EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID401006269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID401006269


InChI Key	HDPFFQNSADQKPZ-UHFFFAOYSA-N
Smiles	O=C(OCCCOC)CCCCC(=O)OCC(CC)CCCC
InChI	InChI=1/C18H34O5/c1-4-6-10-16(5-2)15-23-18(20)12-8-7-11-17(19)22-14-9-13-21-3/h16H,4-15H2,1-3H3

InChI Key

HDPFFQNSADQKPZ-UHFFFAOYSA-N

Smiles

O=C(OCCCOC)CCCCC(=O)OCC(CC)CCCC

InChI

InChI=1/C18H34O5/c1-4-6-10-16(5-2)15-23-18(20)12-8-7-11-17(19)22-14-9-13-21-3/h16H,4-15H2,1-3H3

Property Name	Value
Molecular Formula	C18H34O5
Molecular Weight	330.24
AlogP	3.89
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	15.0
Polar Surface Area	61.83
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H34O5

Molecular Weight

330.24

AlogP

3.89

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

15.0

Polar Surface Area

61.83

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	85670-21-9
NORMAN SUSDAT
PubChem	3020895

Resources

Reference

CAS NUMBER

85670-21-9

NORMAN SUSDAT

PubChem

3020895

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 3-METHOXYPROPYL ADIPATE

Structure

Physicochemical Descriptors

Cross References