EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3327W9W36P
EPA CompTox	DTXSID1059787

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3327W9W36P

EPA CompTox

DTXSID1059787


InChI Key	ZJWUEJOPKFYFQD-UHFFFAOYSA-N
Smiles	OC(=O)c1c(O)c(ccc1)c1ccccc1
InChI	InChI=1S/C13H10O3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H,(H,15,16)

InChI Key

ZJWUEJOPKFYFQD-UHFFFAOYSA-N

Smiles

OC(=O)c1c(O)c(ccc1)c1ccccc1

InChI

InChI=1S/C13H10O3/c14-12-10(9-5-2-1-3-6-9)7-4-8-11(12)13(15)16/h1-8,14H,(H,15,16)

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	2.76
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

C13H10O3

Molecular Weight

214.06

AlogP

2.76

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	304-06-3
NORMAN SUSDAT
FDA SRS	3327W9W36P
PubChem	9348
ChemSpider	8983.0

Resources

Reference

CAS NUMBER

304-06-3

NORMAN SUSDAT

FDA SRS

3327W9W36P

PubChem

9348

ChemSpider

8983.0

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-PHENYLSALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References