EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CT0DC64E8Q
EPA CompTox	DTXSID4063032

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CT0DC64E8Q

EPA CompTox

DTXSID4063032


InChI Key	QXYRRCOJHNZVDJ-UHFFFAOYSA-N
Smiles	OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34
InChI	InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

InChI Key

QXYRRCOJHNZVDJ-UHFFFAOYSA-N

Smiles

OC(=O)CCCc1ccc2ccc3cccc4ccc1c2c34

InChI

InChI=1S/C20H16O2/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H,21,22)

Property Name	Value
Molecular Formula	C20H16O2
Molecular Weight	288.12
AlogP	4.99
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	37.3
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C20H16O2

Molecular Weight

288.12

AlogP

4.99

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

37.3

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	3443-45-6
NORMAN SUSDAT
FDA SRS	CT0DC64E8Q
PubChem	76977
ChemSpider	69424.0

Resources

Reference

CAS NUMBER

3443-45-6

NORMAN SUSDAT

FDA SRS

CT0DC64E8Q

PubChem

76977

ChemSpider

69424.0

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-PYRENEBUTANOIC ACID

Structure

Physicochemical Descriptors

Cross References