EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V2TVT45XXH
EPA CompTox	DTXSID30194320

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V2TVT45XXH

EPA CompTox

DTXSID30194320


InChI Key	WNAKJMCFTKLYCZ-UHFFFAOYSA-N
Smiles	Nc1c(O)ccc(c1)C(=O)c1c(cccc1)C(=O)O
InChI	InChI=1S/C14H11NO4/c15-11-7-8(5-6-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,15H2,(H,18,19)

InChI Key

WNAKJMCFTKLYCZ-UHFFFAOYSA-N

Smiles

Nc1c(O)ccc(c1)C(=O)c1c(cccc1)C(=O)O

InChI

InChI=1S/C14H11NO4/c15-11-7-8(5-6-12(11)16)13(17)9-3-1-2-4-10(9)14(18)19/h1-7,16H,15H2,(H,18,19)

Property Name	Value
Molecular Formula	C14H11N1O4
Molecular Weight	257.07
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	100.62
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H11N1O4

Molecular Weight

257.07

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

100.62

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	41378-34-1
NORMAN SUSDAT
FDA SRS	V2TVT45XXH
PubChem	3016271
ChemSpider	2284243.0

Resources

Reference

CAS NUMBER

41378-34-1

NORMAN SUSDAT

FDA SRS

V2TVT45XXH

PubChem

3016271

ChemSpider

2284243.0

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...

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Last update: Monday, 3 November 2025

2-(3-AMINO-4-HYDROXYBENZOYL)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References