EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CTB3T39JCJ
EPA CompTox	DTXSID50198007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CTB3T39JCJ

EPA CompTox

DTXSID50198007


InChI Key	XUYADCDXDRMDEV-UHFFFAOYSA-N
Smiles	OC(=O)c1ccccc1C(=O)c1ccc(cc1O)N1CCCC1
InChI	InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)

InChI Key

XUYADCDXDRMDEV-UHFFFAOYSA-N

Smiles

OC(=O)c1ccccc1C(=O)c1ccc(cc1O)N1CCCC1

InChI

InChI=1S/C18H17NO4/c20-16-11-12(19-9-3-4-10-19)7-8-15(16)17(21)13-5-1-2-6-14(13)18(22)23/h1-2,5-8,11,20H,3-4,9-10H2,(H,22,23)

Property Name	Value
Molecular Formula	C18H17N1O4
Molecular Weight	311.12
AlogP	2.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	77.84
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H17N1O4

Molecular Weight

311.12

AlogP

2.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

77.84

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	49742-68-9
NORMAN SUSDAT
FDA SRS	CTB3T39JCJ
PubChem	6452165
ChemSpider	4954606.0

Resources

Reference

CAS NUMBER

49742-68-9

NORMAN SUSDAT

FDA SRS

CTB3T39JCJ

PubChem

6452165

ChemSpider

4954606.0

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

2-(2-HYDROXY-4-PYRROLIDINYLBENZOYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References