EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9ATF4982XB

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9ATF4982XB


InChI Key	QFZKSWMAYXNSEJ-UHFFFAOYSA-N
Smiles	CC(O)C(=O)OCC(COC(=O)C(C)O)OC(=O)C(C)O
InChI	InChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3

InChI Key

QFZKSWMAYXNSEJ-UHFFFAOYSA-N

Smiles

CC(O)C(=O)OCC(COC(=O)C(C)O)OC(=O)C(C)O

InChI

InChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3

Property Name	Value
Molecular Formula	C12H20O9
Molecular Weight	308.11
AlogP	-1.87
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	139.59
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12H20O9

Molecular Weight

308.11

AlogP

-1.87

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

139.59

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	537-32-6
NORMAN SUSDAT
FDA SRS	9ATF4982XB
PubChem	102429
ChemSpider	92506.0

Resources

Reference

CAS NUMBER

537-32-6

NORMAN SUSDAT

FDA SRS

9ATF4982XB

PubChem

102429

ChemSpider

92506.0

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

TRILACTIN

Structure

Physicochemical Descriptors

Cross References