EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	7J2XXE3FVD
EPA CompTox	DTXSID70891841

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

7J2XXE3FVD

EPA CompTox

DTXSID70891841


InChI Key	YTVPBUCDNKECDB-UHFFFAOYSA-N
Smiles	CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC
InChI	InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3

InChI Key

YTVPBUCDNKECDB-UHFFFAOYSA-N

Smiles

CCCCCCCCC(=O)C1=C(OC(=CC1=O)C=O)OC

InChI

InChI=1S/C16H22O5/c1-3-4-5-6-7-8-9-13(18)15-14(19)10-12(11-17)21-16(15)20-2/h10-11H,3-9H2,1-2H3

Property Name	Value
Molecular Formula	C16H22O5
Molecular Weight	294.15
AlogP	3.39
Hydrogen Bond Acceptor	5.0
Number of Rotational Bond	10.0
Polar Surface Area	73.58
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H22O5

Molecular Weight

294.15

AlogP

3.39

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

10.0

Polar Surface Area

73.58

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	54835-75-5
NORMAN SUSDAT
FDA SRS	7J2XXE3FVD
PubChem	122734
ChemSpider	109414.0

Resources

Reference

CAS NUMBER

54835-75-5

NORMAN SUSDAT

FDA SRS

7J2XXE3FVD

PubChem

122734

ChemSpider

109414.0

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

PHACIDIN

Structure

Physicochemical Descriptors

Cross References