EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	JUQ6ED3KYL
EPA CompTox	DTXSID70955715

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

JUQ6ED3KYL

EPA CompTox

DTXSID70955715


InChI Key	SJNCSXMTBXDZQA-SECBINFHSA-N
Smiles	C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C
InChI	InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1

InChI Key

SJNCSXMTBXDZQA-SECBINFHSA-N

Smiles

C[C@@H]1CC2=C(C1=O)C(=C(C(=C2)C)CCO)C

InChI

InChI=1S/C14H18O2/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9,15H,4-5,7H2,1-3H3/t9-/m1/s1

Property Name	Value
Molecular Formula	C14H18O2
Molecular Weight	218.13
AlogP	2.21
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H18O2

Molecular Weight

218.13

AlogP

2.21

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	34175-96-7
NORMAN SUSDAT
FDA SRS	JUQ6ED3KYL
PubChem	115049
ChemSpider	102965.0

Resources

Reference

CAS NUMBER

34175-96-7

NORMAN SUSDAT

FDA SRS

JUQ6ED3KYL

PubChem

115049

ChemSpider

102965.0

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

PTEROSIN B

Structure

Physicochemical Descriptors

Cross References