EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID00721521

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID00721521


InChI Key	LVWCFYZOYGLJBQ-UHFFFAOYSA-N
Smiles	OCC(CO)(CO)COC(=O)CCCCC(=O)OCC(CO)(CO)CO
InChI	InChI=1S/C16H30O10/c17-5-15(6-18,7-19)11-25-13(23)3-1-2-4-14(24)26-12-16(8-20,9-21)10-22/h17-22H,1-12H2

InChI Key

LVWCFYZOYGLJBQ-UHFFFAOYSA-N

Smiles

OCC(CO)(CO)COC(=O)CCCCC(=O)OCC(CO)(CO)CO

InChI

InChI=1S/C16H30O10/c17-5-15(6-18,7-19)11-25-13(23)3-1-2-4-14(24)26-12-16(8-20,9-21)10-22/h17-22H,1-12H2

Property Name	Value
Molecular Formula	C16H30O10
Molecular Weight	382.18
AlogP	-2.44
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	173.98
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C16H30O10

Molecular Weight

382.18

AlogP

-2.44

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

173.98

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	13259-35-3
NORMAN SUSDAT
PubChem	57347926

Resources

Reference

CAS NUMBER

13259-35-3

NORMAN SUSDAT

PubChem

57347926

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

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Structure

Physicochemical Descriptors

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