EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	62T938ZGDD
EPA CompTox	DTXSID4074803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

62T938ZGDD

EPA CompTox

DTXSID4074803


InChI Key	ZTLXICJMNFREPA-UHFFFAOYSA-N
Smiles	CC1(C)OOC(C)(C)OOC(C)(C)OO1
InChI	InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3

InChI Key

ZTLXICJMNFREPA-UHFFFAOYSA-N

Smiles

CC1(C)OOC(C)(C)OOC(C)(C)OO1

InChI

InChI=1S/C9H18O6/c1-7(2)10-12-8(3,4)14-15-9(5,6)13-11-7/h1-6H3

Property Name	Value
Molecular Formula	C9H18O6
Molecular Weight	222.11
AlogP	2.05
Hydrogen Bond Acceptor	6.0
Polar Surface Area	55.38
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C9H18O6

Molecular Weight

222.11

AlogP

2.05

Hydrogen Bond Acceptor

6.0

Polar Surface Area

55.38

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	17088-37-8
NORMAN SUSDAT
FDA SRS	62T938ZGDD

Resources

Reference

CAS NUMBER

17088-37-8

NORMAN SUSDAT

FDA SRS

62T938ZGDD

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 23^rd March 2026

TATP

Structure

Physicochemical Descriptors

Cross References