EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID90157153

Keyword(s):

Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID90157153


InChI Key	FYCCCUNGXGKNJV-UHFFFAOYSA-N
Smiles	CC(C)(C=C)C1=CC2=C(OC1=O)C=C1OC=CC1=C2
InChI	InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

InChI Key

FYCCCUNGXGKNJV-UHFFFAOYSA-N

Smiles

CC(C)(C=C)C1=CC2=C(OC1=O)C=C1OC=CC1=C2

InChI

InChI=1S/C16H14O3/c1-4-16(2,3)12-8-11-7-10-5-6-18-13(10)9-14(11)19-15(12)17/h4-9H,1H2,2-3H3

Property Name	Value
Molecular Formula	C16H14O3
Molecular Weight	254.09
AlogP	4.0
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	43.35
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H14O3

Molecular Weight

254.09

AlogP

4.0

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

43.35

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	13164-03-9
NORMAN SUSDAT
PubChem	128834
ChemSpider	114167.0

Resources

Reference

CAS NUMBER

13164-03-9

NORMAN SUSDAT

PubChem

128834

ChemSpider

114167.0

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...

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Last update: Monday, 3 November 2025

3-(ALPHA,ALPHA-DIMETHYLALLYL)PSORALEN

Structure

Physicochemical Descriptors

Cross References