EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57B2M5TFF3
EPA CompTox	DTXSID70192249

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57B2M5TFF3

EPA CompTox

DTXSID70192249


InChI Key	FPXIFEJHRVQGOJ-UHFFFAOYSA-N
Smiles	CC(C)CN(CC(C)C)C(=O)Cl
InChI	InChI=1S/C9H18ClNO/c1-7(2)5-11(9(10)12)6-8(3)4/h7-8H,5-6H2,1-4H3

InChI Key

FPXIFEJHRVQGOJ-UHFFFAOYSA-N

Smiles

CC(C)CN(CC(C)C)C(=O)Cl

InChI

InChI=1S/C9H18ClNO/c1-7(2)5-11(9(10)12)6-8(3)4/h7-8H,5-6H2,1-4H3

Property Name	Value
Molecular Formula	C9H18Cl1N1O1
Molecular Weight	191.11
AlogP	2.96
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.31
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H18Cl1N1O1

Molecular Weight

191.11

AlogP

2.96

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.31

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	38952-42-0
NORMAN SUSDAT
FDA SRS	57B2M5TFF3
PubChem	3016026
ChemSpider	2284043.0

Resources

Reference

CAS NUMBER

38952-42-0

NORMAN SUSDAT

FDA SRS

57B2M5TFF3

PubChem

3016026

ChemSpider

2284043.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DIISOBUTYLCARBAMOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References