EcoDrugPlus


Keyword(s):	Plastic additives ; Indoor Environment Substances ; Food Contact Chemicals
Molecule Category	Free-form
UNII	FU2EWB60RT
EPA CompTox	DTXSID2025680

Keyword(s):

Plastic additives ; Indoor Environment Substances ; Food Contact Chemicals

Molecule Category

Free-form

UNII

FU2EWB60RT

EPA CompTox

DTXSID2025680


InChI Key	DJDSLBVSSOQSLW-UHFFFAOYSA-N
Smiles	C1=C(C(=CC=C1)C(O)=O)C(OCC(CCCC)CC)=O
InChI	InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

InChI Key

DJDSLBVSSOQSLW-UHFFFAOYSA-N

Smiles

C1=C(C(=CC=C1)C(O)=O)C(OCC(CCCC)CC)=O

InChI

InChI=1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H22O4
Molecular Weight	278.15
AlogP	3.76
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	63.6
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H22O4

Molecular Weight

278.15

AlogP

3.76

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

63.6

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	4376-20-9
NORMAN SUSDAT
FDA SRS	FU2EWB60RT
PubChem	20393
ChemSpider	19208.0

Resources

Reference

CAS NUMBER

4376-20-9

NORMAN SUSDAT

FDA SRS

FU2EWB60RT

PubChem

20393

ChemSpider

19208.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

MEHP

Structure

Physicochemical Descriptors

Cross References