EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	QHL9392RSY
EPA CompTox	DTXSID30145852

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

QHL9392RSY

EPA CompTox

DTXSID30145852


InChI Key	RYNQKSJRFHJZTK-UHFFFAOYSA-N
Smiles	COC(C)(C)CCOC(C)=O
InChI	InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3

InChI Key

RYNQKSJRFHJZTK-UHFFFAOYSA-N

Smiles

COC(C)(C)CCOC(C)=O

InChI

InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3

Property Name	Value
Molecular Formula	C8H16O3
Molecular Weight	160.11
AlogP	1.36
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H16O3

Molecular Weight

160.11

AlogP

1.36

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	103429-90-9
NORMAN SUSDAT
FDA SRS	QHL9392RSY
PubChem	62308
ChemSpider	56103.0

Resources

Reference

CAS NUMBER

103429-90-9

NORMAN SUSDAT

FDA SRS

QHL9392RSY

PubChem

62308

ChemSpider

56103.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1-BUTANOL, 3-METHOXY-3-METHYL-, ACETATE

Structure

Physicochemical Descriptors

Cross References