EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D4G7WB837T
EPA CompTox	DTXSID10235028

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D4G7WB837T

EPA CompTox

DTXSID10235028


InChI Key	ILYUJAPQYVAEIX-UHFFFAOYSA-N
Smiles	Oc1c(ccc2c1CCCC2)C(=O)Oc1ccccc1
InChI	InChI=1S/C17H16O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2

InChI Key

ILYUJAPQYVAEIX-UHFFFAOYSA-N

Smiles

Oc1c(ccc2c1CCCC2)C(=O)Oc1ccccc1

InChI

InChI=1S/C17H16O3/c18-16-14-9-5-4-6-12(14)10-11-15(16)17(19)20-13-7-2-1-3-8-13/h1-3,7-8,10-11,18H,4-6,9H2

Property Name	Value
Molecular Formula	C17H16O3
Molecular Weight	268.11
AlogP	3.49
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H16O3

Molecular Weight

268.11

AlogP

3.49

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	85720-85-0
NORMAN SUSDAT
FDA SRS	D4G7WB837T
PubChem	16205634
ChemSpider	17333828.0

Resources

Reference

CAS NUMBER

85720-85-0

NORMAN SUSDAT

FDA SRS

D4G7WB837T

PubChem

16205634

ChemSpider

17333828.0

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

PHENYL 5,6,7,8-TETRAHYDRO-1-HYDROXY-2-NAPHTHOATE

Structure

Physicochemical Descriptors

Cross References