EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	93YQ04RQ2N
EPA CompTox	DTXSID30185091

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

93YQ04RQ2N

EPA CompTox

DTXSID30185091


InChI Key	TUMGCEIAYMZKEM-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCC(=O)OCc1ccccc1
InChI	InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3

InChI Key

TUMGCEIAYMZKEM-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCC(=O)OCc1ccccc1

InChI

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3

Property Name	Value
Molecular Formula	C21H34O2
Molecular Weight	318.26
AlogP	6.43
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	14.0
Polar Surface Area	26.3
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C21H34O2

Molecular Weight

318.26

AlogP

6.43

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

14.0

Polar Surface Area

26.3

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	31161-71-4
NORMAN SUSDAT
FDA SRS	93YQ04RQ2N
PubChem	3015540
ChemSpider	8461.0

Resources

Reference

CAS NUMBER

31161-71-4

NORMAN SUSDAT

FDA SRS

93YQ04RQ2N

PubChem

3015540

ChemSpider

8461.0

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

BENZYL MYRISTATE

Structure

Physicochemical Descriptors

Cross References