EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SID40G6U6D
EPA CompTox	DTXSID40865276

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SID40G6U6D

EPA CompTox

DTXSID40865276


InChI Key	YTPJKQPMTSNTGI-UHFFFAOYSA-N
Smiles	CCCCCCOCC(O)COc1ccccc1C(O)=O;[Na+].CCCCCCOCC(O)COc1ccccc1C([O-])=O
InChI	InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)

InChI Key

YTPJKQPMTSNTGI-UHFFFAOYSA-N

Smiles

CCCCCCOCC(O)COc1ccccc1C(O)=O;[Na+].CCCCCCOCC(O)COc1ccccc1C([O-])=O

InChI

InChI=1S/C16H24O5/c1-2-3-4-7-10-20-11-13(17)12-21-15-9-6-5-8-14(15)16(18)19/h5-6,8-9,13,17H,2-4,7,10-12H2,1H3,(H,18,19)

Property Name	Value
Molecular Formula	C16H24O5
Molecular Weight	296.16
AlogP	2.72
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	11.0
Polar Surface Area	75.99
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H24O5

Molecular Weight

296.16

AlogP

2.72

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

11.0

Polar Surface Area

75.99

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	26281-69-6
NORMAN SUSDAT
FDA SRS	SID40G6U6D

Resources

Reference

CAS NUMBER

26281-69-6

NORMAN SUSDAT

FDA SRS

SID40G6U6D

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, 3 November 2025

EXIPROBEN

Structure

Physicochemical Descriptors

Cross References