EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NW8ZGW9XRZ
EPA CompTox	DTXSID8033433

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NW8ZGW9XRZ

EPA CompTox

DTXSID8033433


InChI Key	VOOYTQRREPYRIW-LBPRGKRZSA-N
Smiles	COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2
InChI	InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1

InChI Key

VOOYTQRREPYRIW-LBPRGKRZSA-N

Smiles

COC1=CC(=O)O[C@H](C1)CCC2=CC=CC=C2

InChI

InChI=1S/C14H16O3/c1-16-13-9-12(17-14(15)10-13)8-7-11-5-3-2-4-6-11/h2-6,10,12H,7-9H2,1H3/t12-/m0/s1

Property Name	Value
Molecular Formula	C14H16O3
Molecular Weight	232.11
AlogP	2.47
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H16O3

Molecular Weight

232.11

AlogP

2.47

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	587-63-3
NORMAN SUSDAT
FDA SRS	NW8ZGW9XRZ

Resources

Reference

CAS NUMBER

587-63-3

NORMAN SUSDAT

FDA SRS

NW8ZGW9XRZ

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIHYDROKAVAIN

Structure

Physicochemical Descriptors

Cross References