EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UGC43ACS4B
EPA CompTox	DTXSID30240215

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UGC43ACS4B

EPA CompTox

DTXSID30240215


InChI Key	KQOISVWHDJYHLJ-UHFFFAOYSA-N
Smiles	COCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12
InChI	InChI=1S/C16H17NO6/c1-22-7-6-17-14(18)9-23-13-8-12(16(20)21)15(19)11-5-3-2-4-10(11)13/h2-5,8,19H,6-7,9H2,1H3,(H,17,18)(H,20,21)

InChI Key

KQOISVWHDJYHLJ-UHFFFAOYSA-N

Smiles

COCCNC(=O)COc1cc(C(=O)O)c(O)c2ccccc12

InChI

InChI=1S/C16H17NO6/c1-22-7-6-17-14(18)9-23-13-8-12(16(20)21)15(19)11-5-3-2-4-10(11)13/h2-5,8,19H,6-7,9H2,1H3,(H,17,18)(H,20,21)

Property Name	Value
Molecular Formula	C16H17N1O6
Molecular Weight	319.11
AlogP	2.23
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	7.0
Polar Surface Area	108.58
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H17N1O6

Molecular Weight

319.11

AlogP

2.23

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

7.0

Polar Surface Area

108.58

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	94006-38-9
NORMAN SUSDAT
FDA SRS	UGC43ACS4B
PubChem	3023257
ChemSpider	2289518.0

Resources

Reference

CAS NUMBER

94006-38-9

NORMAN SUSDAT

FDA SRS

UGC43ACS4B

PubChem

3023257

ChemSpider

2289518.0

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-HYDROXY-4-(2-((2-METHOXYETHYL)AMINO)-2-OXOETHOXY)-2-NAPHTHOIC ACID

Structure

Physicochemical Descriptors

Cross References