EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1U77MR5Q7O
EPA CompTox	DTXSID0037730

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1U77MR5Q7O

EPA CompTox

DTXSID0037730


InChI Key	VOJUXHHACRXLTD-UHFFFAOYSA-N
Smiles	C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O
InChI	InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

InChI Key

VOJUXHHACRXLTD-UHFFFAOYSA-N

Smiles

C1=CC=C2C(=C1)C(=CC(=C2O)C(=O)O)O

InChI

InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

Property Name	Value
Molecular Formula	C11H8O4
Molecular Weight	204.04
AlogP	1.95
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	77.76
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H8O4

Molecular Weight

204.04

AlogP

1.95

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

77.76

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	31519-22-9
NORMAN SUSDAT
FDA SRS	1U77MR5Q7O
PubChem	671
ChemSpider	651.0

Resources

Reference

CAS NUMBER

31519-22-9

NORMAN SUSDAT

FDA SRS

1U77MR5Q7O

PubChem

671

ChemSpider

651.0

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

1,4-DIHYDROXY-2-NAPHTHOIC ACID

Structure

Physicochemical Descriptors

Cross References