EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	69P6C6Q3J4
EPA CompTox	DTXSID00866562

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

69P6C6Q3J4

EPA CompTox

DTXSID00866562


InChI Key	FZWKNDYRQQUQEC-UHFFFAOYSA-N
Smiles	CCCCCCC(OC(C)=O)OC(C)=O
InChI	InChI=1S/C11H20O4/c1-4-5-6-7-8-11(14-9(2)12)15-10(3)13/h11H,4-8H2,1-3H3

InChI Key

FZWKNDYRQQUQEC-UHFFFAOYSA-N

Smiles

CCCCCCC(OC(C)=O)OC(C)=O

InChI

InChI=1S/C11H20O4/c1-4-5-6-7-8-11(14-9(2)12)15-10(3)13/h11H,4-8H2,1-3H3

Property Name	Value
Molecular Formula	C11H20O4
Molecular Weight	216.14
AlogP	2.41
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	7.0
Polar Surface Area	52.6
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H20O4

Molecular Weight

216.14

AlogP

2.41

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

7.0

Polar Surface Area

52.6

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	56438-09-6
NORMAN SUSDAT
FDA SRS	69P6C6Q3J4
PubChem	91861
ChemSpider	82944.0

Resources

Reference

CAS NUMBER

56438-09-6

NORMAN SUSDAT

FDA SRS

69P6C6Q3J4

PubChem

91861

ChemSpider

82944.0

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-HEPTANEDIOL, 1,1-DIACETATE

Structure

Physicochemical Descriptors

Cross References