EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10240339

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10240339


InChI Key	AXCKGFZSFFLPCP-UHFFFAOYSA-N
Smiles	NCCNCC1=C(CNCCN)C(CNCCN)=C(O)C=C1
InChI	InChI=1S/C15H30N6O/c16-3-6-19-9-12-1-2-15(22)14(11-21-8-5-18)13(12)10-20-7-4-17/h1-2,19-22H,3-11,16-18H2

InChI Key

AXCKGFZSFFLPCP-UHFFFAOYSA-N

Smiles

NCCNCC1=C(CNCCN)C(CNCCN)=C(O)C=C1

InChI

InChI=1S/C15H30N6O/c16-3-6-19-9-12-1-2-15(22)14(11-21-8-5-18)13(12)10-20-7-4-17/h1-2,19-22H,3-11,16-18H2

Property Name	Value
Molecular Formula	C15H30N6O1
Molecular Weight	310.25
AlogP	-1.46
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	7.0
Number of Rotational Bond	12.0
Polar Surface Area	134.38
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C15H30N6O1

Molecular Weight

310.25

AlogP

-1.46

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

7.0

Number of Rotational Bond

12.0

Polar Surface Area

134.38

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94031-01-3
NORMAN SUSDAT
PubChem	3023369
ChemSpider	2289600.0

Resources

Reference

CAS NUMBER

94031-01-3

NORMAN SUSDAT

PubChem

3023369

ChemSpider

2289600.0

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

TRIS(((2-AMINOETHYL)AMINO)METHYL)PHENOL

Structure

Physicochemical Descriptors

Cross References