EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	18WJ167MZN
EPA CompTox	DTXSID701024145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

18WJ167MZN

EPA CompTox

DTXSID701024145


InChI Key	VCZPUGSOJXZKIP-YPMHNXCESA-N
Smiles	O=C(O)C1CCCCC1(O)C=2C=CC=CC2
InChI	InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)

InChI Key

VCZPUGSOJXZKIP-YPMHNXCESA-N

Smiles

O=C(O)C1CCCCC1(O)C=2C=CC=CC2

InChI

InChI=1/C13H16O3/c14-12(15)11-8-4-5-9-13(11,16)10-6-2-1-3-7-10/h1-3,6-7,11,16H,4-5,8-9H2,(H,14,15)

Property Name	Value
Molecular Formula	C13H16O3
Molecular Weight	220.11
AlogP	2.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	57.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H16O3

Molecular Weight

220.11

AlogP

2.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

57.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	57808-63-6
NORMAN SUSDAT
FDA SRS	18WJ167MZN
PubChem	68776

Resources

Reference

CAS NUMBER

57808-63-6

NORMAN SUSDAT

FDA SRS

18WJ167MZN

PubChem

68776

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

CICLOXILIC ACID

Structure

Physicochemical Descriptors

Cross References