EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30990809

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30990809


InChI Key	BAWROKQOTBLQSB-UHFFFAOYSA-N
Smiles	O=C(C=1C(O)=CC(O)=CC1O)CCCN2CCCC2
InChI	InChI=1/C14H19NO4/c16-10-8-12(18)14(13(19)9-10)11(17)4-3-7-15-5-1-2-6-15/h8-9,16,18-19H,1-7H2

InChI Key

BAWROKQOTBLQSB-UHFFFAOYSA-N

Smiles

O=C(C=1C(O)=CC(O)=CC1O)CCCN2CCCC2

InChI

InChI=1/C14H19NO4/c16-10-8-12(18)14(13(19)9-10)11(17)4-3-7-15-5-1-2-6-15/h8-9,16,18-19H,1-7H2

Property Name	Value
Molecular Formula	C14H19NO4
Molecular Weight	265.13
AlogP	1.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	81.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H19NO4

Molecular Weight

265.13

AlogP

1.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

81.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	70585-60-3
NORMAN SUSDAT
PubChem	183806

Resources

Reference

CAS NUMBER

70585-60-3

NORMAN SUSDAT

PubChem

183806

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

2',4',6'-TRIHYDROXY-4-(PYRROLIDIN-1-YL)BUTYROPHENONE

Structure

Physicochemical Descriptors

Cross References