EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8075176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8075176


InChI Key	RKVHNYJPIXOHRW-UHFFFAOYSA-N
Smiles	CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C
InChI	InChI=1S/C15H32N3OP/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3

InChI Key

RKVHNYJPIXOHRW-UHFFFAOYSA-N

Smiles

CC(C)N(C(C)C)P(OCCC#N)N(C(C)C)C(C)C

InChI

InChI=1S/C15H32N3OP/c1-12(2)17(13(3)4)20(19-11-9-10-16)18(14(5)6)15(7)8/h12-15H,9,11H2,1-8H3

Property Name	Value
Molecular Formula	C15H32N3O1P1
Molecular Weight	301.23
AlogP	4.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	9.0
Polar Surface Area	39.5
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H32N3O1P1

Molecular Weight

301.23

AlogP

4.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

9.0

Polar Surface Area

39.5

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	102691-36-1
NORMAN SUSDAT
PubChem	128153
ChemSpider	113626.0

Resources

Reference

CAS NUMBER

102691-36-1

NORMAN SUSDAT

PubChem

128153

ChemSpider

113626.0

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

PHOSPHORODIAMIDOUS ACID, TETRAKIS(1-METHYLETHYL)-, 2-CYANOETHYL ESTER

Structure

Physicochemical Descriptors

Cross References