EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q3YHM2J4M5
EPA CompTox	DTXSID00240742

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q3YHM2J4M5

EPA CompTox

DTXSID00240742


InChI Key	SGCBNKSLSODZJZ-UHFFFAOYSA-N
Smiles	CC(=O)CCc1ccc(OC(=O)c2ccccc2)cc1
InChI	InChI=1S/C17H16O3/c1-13(18)7-8-14-9-11-16(12-10-14)20-17(19)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3

InChI Key

SGCBNKSLSODZJZ-UHFFFAOYSA-N

Smiles

CC(=O)CCc1ccc(OC(=O)c2ccccc2)cc1

InChI

InChI=1S/C17H16O3/c1-13(18)7-8-14-9-11-16(12-10-14)20-17(19)15-5-3-2-4-6-15/h2-6,9-12H,7-8H2,1H3

Property Name	Value
Molecular Formula	C17H16O3
Molecular Weight	268.11
AlogP	3.43
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H16O3

Molecular Weight

268.11

AlogP

3.43

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94135-08-7
NORMAN SUSDAT
FDA SRS	Q3YHM2J4M5
PubChem	3023703
ChemSpider	2289814.0

Resources

Reference

CAS NUMBER

94135-08-7

NORMAN SUSDAT

FDA SRS

Q3YHM2J4M5

PubChem

3023703

ChemSpider

2289814.0

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

4-(3-OXOBUTYL)PHENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References