EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	LVN5RHE3B8
EPA CompTox	DTXSID60202381

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

LVN5RHE3B8

EPA CompTox

DTXSID60202381


InChI Key	NIPZZANLNKBKIS-UHFFFAOYSA-N
Smiles	Cc1cc(OCC(=O)O)cc(C)c1
InChI	InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

InChI Key

NIPZZANLNKBKIS-UHFFFAOYSA-N

Smiles

Cc1cc(OCC(=O)O)cc(C)c1

InChI

InChI=1S/C10H12O3/c1-7-3-8(2)5-9(4-7)13-6-10(11)12/h3-5H,6H2,1-2H3,(H,11,12)

Property Name	Value
Molecular Formula	C10H12O3
Molecular Weight	180.08
AlogP	1.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H12O3

Molecular Weight

180.08

AlogP

1.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5406-14-4
NORMAN SUSDAT
FDA SRS	LVN5RHE3B8
PubChem	79405
ChemSpider	71724.0

Resources

Reference

CAS NUMBER

5406-14-4

NORMAN SUSDAT

FDA SRS

LVN5RHE3B8

PubChem

79405

ChemSpider

71724.0

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

3,5-XYLYLOXYACETIC ACID

Structure

Physicochemical Descriptors

Cross References