EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10886094

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10886094


InChI Key	LGHYVXDAOJQRAV-UHFFFAOYSA-N
Smiles	O(CC)C(OCC)CC(OCC)CCCC
InChI	InChI=1/C13H28O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h12-13H,5-11H2,1-4H3

InChI Key

LGHYVXDAOJQRAV-UHFFFAOYSA-N

Smiles

O(CC)C(OCC)CC(OCC)CCCC

InChI

InChI=1/C13H28O3/c1-5-9-10-12(14-6-2)11-13(15-7-3)16-8-4/h12-13H,5-11H2,1-4H3

Property Name	Value
Molecular Formula	C13H28O3
Molecular Weight	232.2
AlogP	3.37
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	11.0
Polar Surface Area	27.69
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H28O3

Molecular Weight

232.2

AlogP

3.37

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

11.0

Polar Surface Area

27.69

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	54305-97-4
NORMAN SUSDAT
PubChem	108231

Resources

Reference

CAS NUMBER

54305-97-4

NORMAN SUSDAT

PubChem

108231

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

1,1,3-TRIETHOXYHEPTANE

Structure

Physicochemical Descriptors

Cross References