EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	88H62MZX2P
EPA CompTox	DTXSID70171296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

88H62MZX2P

EPA CompTox

DTXSID70171296


InChI Key	BQWQGCZOPQEUIQ-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChI	InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-21(25)17-15-18(22)20(24)19(23)16-17/h15-16,22-24H,2-14H2,1H3

InChI Key

BQWQGCZOPQEUIQ-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1

InChI

InChI=1S/C21H34O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-21(25)17-15-18(22)20(24)19(23)16-17/h15-16,22-24H,2-14H2,1H3

Property Name	Value
Molecular Formula	C21H34O5
Molecular Weight	366.24
AlogP	5.66
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	14.0
Polar Surface Area	86.99
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H34O5

Molecular Weight

366.24

AlogP

5.66

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

14.0

Polar Surface Area

86.99

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	18244-73-0
NORMAN SUSDAT
FDA SRS	88H62MZX2P
PubChem	87524
ChemSpider	78956.0

Resources

Reference

CAS NUMBER

18244-73-0

NORMAN SUSDAT

FDA SRS

88H62MZX2P

PubChem

87524

ChemSpider

78956.0

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, 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

MYRISTYL GALLATE

Structure

Physicochemical Descriptors

Cross References