EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID50240636

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID50240636


InChI Key	RNADTQNGMQIJIS-UHFFFAOYSA-N
Smiles	CCC1(CO)COC(=O)CCCCC(=O)OC1
InChI	InChI=1S/C12H20O5/c1-2-12(7-13)8-16-10(14)5-3-4-6-11(15)17-9-12/h13H,2-9H2,1H3

InChI Key

RNADTQNGMQIJIS-UHFFFAOYSA-N

Smiles

CCC1(CO)COC(=O)CCCCC(=O)OC1

InChI

InChI=1S/C12H20O5/c1-2-12(7-13)8-16-10(14)5-3-4-6-11(15)17-9-12/h13H,2-9H2,1H3

Property Name	Value
Molecular Formula	C12H20O5
Molecular Weight	244.13
AlogP	1.04
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	72.83
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H20O5

Molecular Weight

244.13

AlogP

1.04

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

72.83

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94110-05-1
NORMAN SUSDAT
PubChem	44149188
ChemSpider	21166799.0

Resources

Reference

CAS NUMBER

94110-05-1

NORMAN SUSDAT

PubChem

44149188

ChemSpider

21166799.0

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-ETHYL-2-(HYDROXYMETHYL)PROPANE-1,3-DIYL ADIPATE

Structure

Physicochemical Descriptors

Cross References