EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	N7H8EWY8ED
EPA CompTox	DTXSID10172848

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

N7H8EWY8ED

EPA CompTox

DTXSID10172848


InChI Key	HCSCGYDLFNSHLE-UHFFFAOYSA-N
Smiles	CCCCOC(OCCCC)C(=O)C
InChI	InChI=1S/C11H22O3/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3

InChI Key

HCSCGYDLFNSHLE-UHFFFAOYSA-N

Smiles

CCCCOC(OCCCC)C(=O)C

InChI

InChI=1S/C11H22O3/c1-4-6-8-13-11(10(3)12)14-9-7-5-2/h11H,4-9H2,1-3H3

Property Name	Value
Molecular Formula	C11H22O3
Molecular Weight	202.16
AlogP	2.53
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	35.53
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H22O3

Molecular Weight

202.16

AlogP

2.53

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

35.53

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19255-82-4
NORMAN SUSDAT
FDA SRS	N7H8EWY8ED
PubChem	87991
ChemSpider	79380.0

Resources

Reference

CAS NUMBER

19255-82-4

NORMAN SUSDAT

FDA SRS

N7H8EWY8ED

PubChem

87991

ChemSpider

79380.0

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

1,1-DIBUTOXYACETONE

Structure

Physicochemical Descriptors

Cross References