EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DQG8119XKJ
EPA CompTox	DTXSID60883119

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DQG8119XKJ

EPA CompTox

DTXSID60883119


InChI Key	IACXYDVFQDGXJF-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1
InChI	InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3

InChI Key

IACXYDVFQDGXJF-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1

InChI

InChI=1S/C29H50O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-27-31-29(30)28-25-22-21-23-26-28/h21-23,25-26H,2-20,24,27H2,1H3

Property Name	Value
Molecular Formula	C29H50O2
Molecular Weight	430.38
AlogP	9.67
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	22.0
Polar Surface Area	26.3
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C29H50O2

Molecular Weight

430.38

AlogP

9.67

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

22.0

Polar Surface Area

26.3

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	103403-38-9
NORMAN SUSDAT
FDA SRS	DQG8119XKJ
PubChem	3025489
ChemSpider	2291233.0

Resources

Reference

CAS NUMBER

103403-38-9

NORMAN SUSDAT

FDA SRS

DQG8119XKJ

PubChem

3025489

ChemSpider

2291233.0

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

BEHENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References