EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	33T7G7757C
EPA CompTox	DTXSID8020915

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

33T7G7757C

EPA CompTox

DTXSID8020915


InChI Key	PRPINYUDVPFIRX-UHFFFAOYSA-N
Smiles	OC(=O)Cc1cccc2ccccc12
InChI	InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

InChI Key

PRPINYUDVPFIRX-UHFFFAOYSA-N

Smiles

OC(=O)Cc1cccc2ccccc12

InChI

InChI=1S/C12H10O2/c13-12(14)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7H,8H2,(H,13,14)

Property Name	Value
Molecular Formula	C12H10O2
Molecular Weight	186.07
AlogP	2.47
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H10O2

Molecular Weight

186.07

AlogP

2.47

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	86-87-3
NORMAN SUSDAT
FDA SRS	33T7G7757C
PubChem	6862
ChemSpider	6601.0

Resources

Reference

CAS NUMBER

86-87-3

NORMAN SUSDAT

FDA SRS

33T7G7757C

PubChem

6862

ChemSpider

6601.0

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

1-NAPHTHALENEACETIC ACID

Structure

Physicochemical Descriptors

Cross References