EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	ND88K2P2XQ
EPA CompTox	DTXSID00185422

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

ND88K2P2XQ

EPA CompTox

DTXSID00185422


InChI Key	IPLJDPYEDULBAK-UHFFFAOYSA-N
Smiles	COC1=C(OC)C=C2C=C(C(=O)OC2=C1)C(C)(C)C=C
InChI	InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3

InChI Key

IPLJDPYEDULBAK-UHFFFAOYSA-N

Smiles

COC1=C(OC)C=C2C=C(C(=O)OC2=C1)C(C)(C)C=C

InChI

InChI=1S/C16H18O4/c1-6-16(2,3)11-7-10-8-13(18-4)14(19-5)9-12(10)20-15(11)17/h6-9H,1H2,2-5H3

Property Name	Value
Molecular Formula	C16H18O4
Molecular Weight	274.12
AlogP	3.27
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	48.67
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H18O4

Molecular Weight

274.12

AlogP

3.27

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

48.67

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	31526-60-0
NORMAN SUSDAT
FDA SRS	ND88K2P2XQ
PubChem	182049
ChemSpider	158342.0

Resources

Reference

CAS NUMBER

31526-60-0

NORMAN SUSDAT

FDA SRS

ND88K2P2XQ

PubChem

182049

ChemSpider

158342.0

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

RUTACULTIN

Structure

Physicochemical Descriptors

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