EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00163725

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00163725


InChI Key	YLMPBJUYFTWHKJ-UHFFFAOYSA-N
Smiles	Cc1c(OC(=O)c2ccc(N)cc2)c(O)c2ccccc2c1O
InChI	InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3

InChI Key

YLMPBJUYFTWHKJ-UHFFFAOYSA-N

Smiles

Cc1c(OC(=O)c2ccc(N)cc2)c(O)c2ccccc2c1O

InChI

InChI=1S/C18H15NO4/c1-10-15(20)13-4-2-3-5-14(13)16(21)17(10)23-18(22)11-6-8-12(19)9-7-11/h2-9,20-21H,19H2,1H3

Property Name	Value
Molecular Formula	C18H15N1O4
Molecular Weight	309.1
AlogP	3.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	92.78
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C18H15N1O4

Molecular Weight

309.1

AlogP

3.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

92.78

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	14748-94-8
NORMAN SUSDAT
PubChem	84621
ChemSpider	76340.0

Resources

Reference

CAS NUMBER

14748-94-8

NORMAN SUSDAT

PubChem

84621

ChemSpider

76340.0

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

1,4-DIHYDROXY-3-METHYL-2-NAPHTHYL 4-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References