EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2EQ5W5403J
EPA CompTox	DTXSID20201956

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2EQ5W5403J

EPA CompTox

DTXSID20201956


InChI Key	GODLCSLPZIBRMG-UHFFFAOYSA-N
Smiles	CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC
InChI	InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)

InChI Key

GODLCSLPZIBRMG-UHFFFAOYSA-N

Smiles

CC1=CC(=CC(=C1C(=O)OC2=CC(=C(C(=C2)C)C(=O)O)O)O)OC

InChI

InChI=1S/C17H16O7/c1-8-5-11(7-12(18)14(8)16(20)21)24-17(22)15-9(2)4-10(23-3)6-13(15)19/h4-7,18-19H,1-3H3,(H,20,21)

Property Name	Value
Molecular Formula	C17H16O7
Molecular Weight	332.09
AlogP	2.64
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	113.29
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H16O7

Molecular Weight

332.09

AlogP

2.64

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

113.29

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	537-09-7
NORMAN SUSDAT
FDA SRS	2EQ5W5403J
PubChem	10829
ChemSpider	10372.0

Resources

Reference

CAS NUMBER

537-09-7

NORMAN SUSDAT

FDA SRS

2EQ5W5403J

PubChem

10829

ChemSpider

10372.0

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

EVERNIC ACID

Structure

Physicochemical Descriptors

Cross References