EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3BE83JUF0V
EPA CompTox	DTXSID3067021

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3BE83JUF0V

EPA CompTox

DTXSID3067021


InChI Key	GMHNYYKDPGWAJR-UHFFFAOYSA-N
Smiles	Oc1c(cccc1)C(=O)OCCCc1ccccc1
InChI	InChI=1S/C16H16O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2

InChI Key

GMHNYYKDPGWAJR-UHFFFAOYSA-N

Smiles

Oc1c(cccc1)C(=O)OCCCc1ccccc1

InChI

InChI=1S/C16H16O3/c17-15-11-5-4-10-14(15)16(18)19-12-6-9-13-7-2-1-3-8-13/h1-5,7-8,10-11,17H,6,9,12H2

Property Name	Value
Molecular Formula	C16H16O3
Molecular Weight	256.11
AlogP	3.18
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	46.53
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H16O3

Molecular Weight

256.11

AlogP

3.18

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

46.53

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	24781-13-3
NORMAN SUSDAT
FDA SRS	3BE83JUF0V
PubChem	90607
ChemSpider	81808.0

Resources

Reference

CAS NUMBER

24781-13-3

NORMAN SUSDAT

FDA SRS

3BE83JUF0V

PubChem

90607

ChemSpider

81808.0

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

BENZOIC ACID, 2-HYDROXY-, 3-PHENYLPROPYL ESTER

Structure

Physicochemical Descriptors

Cross References